/usr/share/psi/databases/NBC10.py is in psi4-data 1:0.3-5.
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#@BEGIN LICENSE
#
# PSI4: an ab initio quantum chemistry software package
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License along
# with this program; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
#@END LICENSE
#
"""
| Database (Sherrill) of interaction energies for dissociation curves of dispersion-bound bimolecular complexes.
| Geometries and Reference interaction energies from the following articles:
| Benzene Dimers from Sherrill et al. JPCA 113 10146 (2009).
| Benzene-Hydrogen Sulfide from Sherrill et al. JPCA 113 10146 (2009).
| Benzene-Methane from Sherrill et al. JPCA 113 10146 (2009).
| Methane Dimer from Takatani et al. PCCP 9 6106 (2007).
| Pyridine Dimers from Hohenstein et al. JPCA 113 878 (2009).
| Collection into NBC10 from Burns et al. JCP 134 084107 (2011).
| Revised reference interaction energies (NBC10A) from Marshall et al. JCP 135 194102 (2011).
- **cp** ``'off'`` || ``'on'``
- **rlxd** ``'off'``
- **benchmark**
- ``'NBC100'`` Burns et al. JCP 134 084107 (2011).
- |dl| ``'NBC10A'`` |dr| Marshall et al. JCP 135 194102 (2011).
- **subset**
- ``'small'``
- ``'large'``
- ``'equilibrium'``
- ``'BzBz_S'`` dissociation curve for benzene dimer, sandwich
- ``'BzBz_T'`` dissociation curve for benzene dimer, t-shaped
- ``'BzBz_PD34'`` dissociation curve for benzene dimer, parallel displaced by 3.4A
- ``'BzH2S'`` dissociation curve for benzene-H2S
- ``'BzMe'`` dissociation curve for benzene-methane
- ``'MeMe'`` dissociation curve for methane dimer
- ``'PyPy_S2'`` dissociation curve for pyridine dimer, sandwich
- ``'PyPy_T3'`` dissociation curve for pyridine dimer, t-shaped
- ``'BzBz_PD32'`` dissociation curve for benzene dimer, parallel displaced by 3.2A
- ``'BzBz_PD36'`` dissociation curve for benzene dimer, parallel displaced by 3.6A
"""
import re
import qcdb
# <<< NBC10 Database Module >>>
dbse = 'NBC1'
# <<< Database Members >>>
BzBz_S = []
dist = [3.2, 3.3, 3.4, 3.5, 3.6, 3.7, 3.8, 3.9, 4.0, 4.1, 4.2, 4.5, 5.0, 5.5, 6.0, 6.5, 10.0]
for d in dist:
BzBz_S.append('BzBz_S-' + str(d))
BzBz_T = []
dist = [4.4, 4.5, 4.6, 4.7, 4.8, 4.9, 5.0, 5.1, 5.2, 5.3, 5.4, 5.5, 5.6, 6.0, 6.5, 7.0, 7.5, 8.0]
for d in dist:
BzBz_T.append('BzBz_T-' + str(d))
BzBz_PD34 = []
dist = [0.2, 0.4, 0.6, 0.8, 1.0, 1.2, 1.4, 1.5, 1.6, 1.7, 1.8, 1.9, 2.0, 2.2, 2.4, 2.6, 2.8, 3.0]
for d in dist:
BzBz_PD34.append('BzBz_PD34-' + str(d))
BzH2S = []
dist = [3.2, 3.4, 3.5, 3.6, 3.7, 3.8, 3.9, 4.0, 4.1, 4.2, 4.5, 4.75, 5.0, 5.25, 5.5, 6.0, 6.5, 7.0, 7.5]
for d in dist:
BzH2S.append('BzH2S-' + str(d))
BzMe = []
dist = [3.2, 3.3, 3.4, 3.5, 3.6, 3.7, 3.8, 3.9, 4.0, 4.1, 4.2, 4.4, 4.6, 4.8, 5.0, 5.2, 5.4, 5.6, 6.0]
for d in dist:
BzMe.append('BzMe-' + str(d))
MeMe = []
dist = [3.2, 3.3, 3.4, 3.5, 3.6, 3.7, 3.8, 3.9, 4.0, 4.1, 4.2, 4.3, 4.4, 4.6, 4.8, 5.0, 5.4, 5.8]
for d in dist:
MeMe.append('MeMe-' + str(d))
PyPy_S2 = []
dist = [3.1, 3.3, 3.4, 3.5, 3.6, 3.7, 3.8, 3.9, 4.0, 4.1, 4.2, 4.3, 4.4, 4.5, 4.7, 5.0, 5.5, 6.0, 6.5, 7.0]
for d in dist:
PyPy_S2.append('PyPy_S2-' + str(d))
PyPy_T3 = []
dist = [4.1, 4.3, 4.5, 4.6, 4.7, 4.8, 4.9, 5.0, 5.1, 5.2, 5.3, 5.4, 5.5, 5.7, 6.0, 6.5, 7.0, 8.0, 9.0]
for d in dist:
PyPy_T3.append('PyPy_T3-' + str(d))
BzBz_PD32 = []
dist = [0.2, 0.4, 0.6, 0.8, 1.0, 1.2, 1.4, 1.5, 1.6, 1.7, 1.8, 1.9, 2.0, 2.2, 2.4, 2.6, 2.8, 3.0]
for d in dist:
BzBz_PD32.append('BzBz_PD32-' + str(d))
BzBz_PD36 = []
dist = [0.2, 0.4, 0.6, 0.8, 1.0, 1.2, 1.4, 1.5, 1.6, 1.7, 1.8, 1.9, 2.0, 2.2, 2.4, 2.6, 2.8, 3.0]
for d in dist:
BzBz_PD36.append('BzBz_PD36-' + str(d))
temp = [BzBz_S, BzBz_T, BzBz_PD34, BzH2S, BzMe, MeMe, PyPy_S2, PyPy_T3, BzBz_PD32, BzBz_PD36]
HRXN = sum(temp, [])
HRXN_SM = ['BzMe-6.0', 'MeMe-5.0']
HRXN_LG = ['BzBz_T-5.0']
HRXN_EQ = ['BzBz_S-3.9', 'BzBz_T-5.0', 'BzBz_PD34-1.8', 'BzH2S-3.8', 'BzMe-3.8',
'MeMe-3.6', 'PyPy_S2-3.7', 'PyPy_T3-4.9', 'BzBz_PD32-1.9', 'BzBz_PD36-1.7']
# <<< Chemical Systems Involved >>>
RXNM = {} # reaction matrix of reagent contributions per reaction
ACTV = {} # order of active reagents per reaction
ACTV_CP = {} # order of active reagents per counterpoise-corrected reaction
ACTV_SA = {} # order of active reagents for non-supramolecular calculations
for rxn in HRXN:
if (rxn in BzBz_S) or (rxn in BzBz_PD34) or (rxn in BzBz_PD32) or (rxn in BzBz_PD36):
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -2,
'%s-Bz-mono-unCP' % (dbse) : -2 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-Bz-mono-unCP' % (dbse) ]
elif rxn in BzBz_T:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -1,
'%s-%s-monoB-CP' % (dbse, rxn) : -1,
'%s-Bz-mono-unCP' % (dbse) : -2 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoB-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-Bz-mono-unCP' % (dbse) ]
elif rxn in BzH2S:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -1,
'%s-%s-monoB-CP' % (dbse, rxn) : -1,
'%s-Bz-mono-unCP' % (dbse) : -1,
'%s-H2S-mono-unCP' % (dbse) : -1 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoB-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-Bz-mono-unCP' % (dbse),
'%s-H2S-mono-unCP' % (dbse) ]
elif rxn in BzMe:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -1,
'%s-%s-monoB-CP' % (dbse, rxn) : -1,
'%s-Bz2-mono-unCP' % (dbse) : -1,
'%s-Me-mono-unCP' % (dbse) : -1 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoB-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-Bz2-mono-unCP' % (dbse),
'%s-Me-mono-unCP' % (dbse) ]
elif rxn in MeMe:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -2,
'%s-Me-mono-unCP' % (dbse) : -2 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-Me-mono-unCP' % (dbse) ]
elif rxn in PyPy_S2:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -2,
'%s-Py-mono-unCP' % (dbse) : -2 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-Py-mono-unCP' % (dbse) ]
elif rxn in PyPy_T3:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -1,
'%s-%s-monoB-CP' % (dbse, rxn) : -1,
'%s-Py-mono-unCP' % (dbse) : -2 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoB-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-Py-mono-unCP' % (dbse) ]
# <<< Reference Values >>>
BIND = {}
# Original publication
BIND_NBC100 = {}
BIND_NBC100['%s-BzBz_S-3.2' % (dbse)] = 3.522
BIND_NBC100['%s-BzBz_S-3.3' % (dbse)] = 1.535
BIND_NBC100['%s-BzBz_S-3.4' % (dbse)] = 0.189
BIND_NBC100['%s-BzBz_S-3.5' % (dbse)] = -0.689
BIND_NBC100['%s-BzBz_S-3.6' % (dbse)] = -1.231
BIND_NBC100['%s-BzBz_S-3.7' % (dbse)] = -1.535
BIND_NBC100['%s-BzBz_S-3.8' % (dbse)] = -1.674
BIND_NBC100['%s-BzBz_S-3.9' % (dbse)] = -1.701 # BzBz_S minimum
BIND_NBC100['%s-BzBz_S-4.0' % (dbse)] = -1.655
BIND_NBC100['%s-BzBz_S-4.1' % (dbse)] = -1.565
BIND_NBC100['%s-BzBz_S-4.2' % (dbse)] = -1.448
BIND_NBC100['%s-BzBz_S-4.5' % (dbse)] = -1.058
BIND_NBC100['%s-BzBz_S-5.0' % (dbse)] = -0.542
BIND_NBC100['%s-BzBz_S-5.5' % (dbse)] = -0.248
BIND_NBC100['%s-BzBz_S-6.0' % (dbse)] = -0.099
BIND_NBC100['%s-BzBz_S-6.5' % (dbse)] = -0.028
BIND_NBC100['%s-BzBz_S-10.0' % (dbse)] = 0.018
BIND_NBC100['%s-BzBz_T-4.4' % (dbse)] = 0.626
BIND_NBC100['%s-BzBz_T-4.5' % (dbse)] = -0.760
BIND_NBC100['%s-BzBz_T-4.6' % (dbse)] = -1.673
BIND_NBC100['%s-BzBz_T-4.7' % (dbse)] = -2.239
BIND_NBC100['%s-BzBz_T-4.8' % (dbse)] = -2.552
BIND_NBC100['%s-BzBz_T-4.9' % (dbse)] = -2.687
BIND_NBC100['%s-BzBz_T-5.0' % (dbse)] = -2.698 # BzBz_T minimum
BIND_NBC100['%s-BzBz_T-5.1' % (dbse)] = -2.627
BIND_NBC100['%s-BzBz_T-5.2' % (dbse)] = -2.503
BIND_NBC100['%s-BzBz_T-5.3' % (dbse)] = -2.349
BIND_NBC100['%s-BzBz_T-5.4' % (dbse)] = -2.179
BIND_NBC100['%s-BzBz_T-5.5' % (dbse)] = -2.005
BIND_NBC100['%s-BzBz_T-5.6' % (dbse)] = -1.833
BIND_NBC100['%s-BzBz_T-6.0' % (dbse)] = -1.242
BIND_NBC100['%s-BzBz_T-6.5' % (dbse)] = -0.752
BIND_NBC100['%s-BzBz_T-7.0' % (dbse)] = -0.468
BIND_NBC100['%s-BzBz_T-7.5' % (dbse)] = -0.302
BIND_NBC100['%s-BzBz_T-8.0' % (dbse)] = -0.203
BIND_NBC100['%s-BzBz_PD34-0.2' % (dbse)] = 0.070
BIND_NBC100['%s-BzBz_PD34-0.4' % (dbse)] = -0.257
BIND_NBC100['%s-BzBz_PD34-0.6' % (dbse)] = -0.728
BIND_NBC100['%s-BzBz_PD34-0.8' % (dbse)] = -1.260
BIND_NBC100['%s-BzBz_PD34-1.0' % (dbse)] = -1.766
BIND_NBC100['%s-BzBz_PD34-1.2' % (dbse)] = -2.179
BIND_NBC100['%s-BzBz_PD34-1.4' % (dbse)] = -2.466
BIND_NBC100['%s-BzBz_PD34-1.5' % (dbse)] = -2.557
BIND_NBC100['%s-BzBz_PD34-1.6' % (dbse)] = -2.614
BIND_NBC100['%s-BzBz_PD34-1.7' % (dbse)] = -2.640
BIND_NBC100['%s-BzBz_PD34-1.8' % (dbse)] = -2.643 # BzBz_PD34 minimum
BIND_NBC100['%s-BzBz_PD34-1.9' % (dbse)] = -2.624
BIND_NBC100['%s-BzBz_PD34-2.0' % (dbse)] = -2.587
BIND_NBC100['%s-BzBz_PD34-2.2' % (dbse)] = -2.479
BIND_NBC100['%s-BzBz_PD34-2.4' % (dbse)] = -2.356
BIND_NBC100['%s-BzBz_PD34-2.6' % (dbse)] = -2.242
BIND_NBC100['%s-BzBz_PD34-2.8' % (dbse)] = -2.147
BIND_NBC100['%s-BzBz_PD34-3.0' % (dbse)] = -2.079
BIND_NBC100['%s-BzH2S-3.2' % (dbse)] = 1.250
BIND_NBC100['%s-BzH2S-3.4' % (dbse)] = -1.570
BIND_NBC100['%s-BzH2S-3.5' % (dbse)] = -2.256
BIND_NBC100['%s-BzH2S-3.6' % (dbse)] = -2.638
BIND_NBC100['%s-BzH2S-3.7' % (dbse)] = -2.808
BIND_NBC100['%s-BzH2S-3.8' % (dbse)] = -2.834 # BzH2S minimum
BIND_NBC100['%s-BzH2S-3.9' % (dbse)] = -2.766
BIND_NBC100['%s-BzH2S-4.0' % (dbse)] = -2.639
BIND_NBC100['%s-BzH2S-4.1' % (dbse)] = -2.478
BIND_NBC100['%s-BzH2S-4.2' % (dbse)] = -2.301
BIND_NBC100['%s-BzH2S-4.5' % (dbse)] = -1.770
BIND_NBC100['%s-BzH2S-4.75' % (dbse)] = -1.393
BIND_NBC100['%s-BzH2S-5.0' % (dbse)] = -1.093
BIND_NBC100['%s-BzH2S-5.25' % (dbse)] = -0.861
BIND_NBC100['%s-BzH2S-5.5' % (dbse)] = -0.684
BIND_NBC100['%s-BzH2S-6.0' % (dbse)] = -0.446
BIND_NBC100['%s-BzH2S-6.5' % (dbse)] = -0.302
BIND_NBC100['%s-BzH2S-7.0' % (dbse)] = -0.214
BIND_NBC100['%s-BzH2S-7.5' % (dbse)] = -0.155
BIND_NBC100['%s-BzMe-3.2' % (dbse)] = 0.717
BIND_NBC100['%s-BzMe-3.3' % (dbse)] = -0.183
BIND_NBC100['%s-BzMe-3.4' % (dbse)] = -0.774
BIND_NBC100['%s-BzMe-3.5' % (dbse)] = -1.135
BIND_NBC100['%s-BzMe-3.6' % (dbse)] = -1.337
BIND_NBC100['%s-BzMe-3.7' % (dbse)] = -1.432
BIND_NBC100['%s-BzMe-3.8' % (dbse)] = -1.439 # BzMe minimum
BIND_NBC100['%s-BzMe-3.9' % (dbse)] = -1.414
BIND_NBC100['%s-BzMe-4.0' % (dbse)] = -1.327
BIND_NBC100['%s-BzMe-4.1' % (dbse)] = -1.232
BIND_NBC100['%s-BzMe-4.2' % (dbse)] = -1.138
BIND_NBC100['%s-BzMe-4.4' % (dbse)] = -0.950
BIND_NBC100['%s-BzMe-4.6' % (dbse)] = -0.760
BIND_NBC100['%s-BzMe-4.8' % (dbse)] = -0.606
BIND_NBC100['%s-BzMe-5.0' % (dbse)] = -0.475
BIND_NBC100['%s-BzMe-5.2' % (dbse)] = -0.370
BIND_NBC100['%s-BzMe-5.4' % (dbse)] = -0.286
BIND_NBC100['%s-BzMe-5.6' % (dbse)] = -0.230
BIND_NBC100['%s-BzMe-6.0' % (dbse)] = -0.141
BIND_NBC100['%s-MeMe-3.2' % (dbse)] = 0.069
BIND_NBC100['%s-MeMe-3.3' % (dbse)] = -0.239
BIND_NBC100['%s-MeMe-3.4' % (dbse)] = -0.417
BIND_NBC100['%s-MeMe-3.5' % (dbse)] = -0.508
BIND_NBC100['%s-MeMe-3.6' % (dbse)] = -0.541 # MeMe minimum
BIND_NBC100['%s-MeMe-3.7' % (dbse)] = -0.539
BIND_NBC100['%s-MeMe-3.8' % (dbse)] = -0.515
BIND_NBC100['%s-MeMe-3.9' % (dbse)] = -0.480
BIND_NBC100['%s-MeMe-4.0' % (dbse)] = -0.439
BIND_NBC100['%s-MeMe-4.1' % (dbse)] = -0.396
BIND_NBC100['%s-MeMe-4.2' % (dbse)] = -0.354
BIND_NBC100['%s-MeMe-4.3' % (dbse)] = -0.315
BIND_NBC100['%s-MeMe-4.4' % (dbse)] = -0.279
BIND_NBC100['%s-MeMe-4.6' % (dbse)] = -0.217
BIND_NBC100['%s-MeMe-4.8' % (dbse)] = -0.168
BIND_NBC100['%s-MeMe-5.0' % (dbse)] = -0.130
BIND_NBC100['%s-MeMe-5.4' % (dbse)] = -0.080
BIND_NBC100['%s-MeMe-5.8' % (dbse)] = -0.050
BIND_NBC100['%s-PyPy_S2-3.1' % (dbse)] = 2.442
BIND_NBC100['%s-PyPy_S2-3.3' % (dbse)] = -1.125
BIND_NBC100['%s-PyPy_S2-3.4' % (dbse)] = -2.016
BIND_NBC100['%s-PyPy_S2-3.5' % (dbse)] = -2.534
BIND_NBC100['%s-PyPy_S2-3.6' % (dbse)] = -2.791
BIND_NBC100['%s-PyPy_S2-3.7' % (dbse)] = -2.870 # PyPy_S2 minimum
BIND_NBC100['%s-PyPy_S2-3.8' % (dbse)] = -2.832
BIND_NBC100['%s-PyPy_S2-3.9' % (dbse)] = -2.719
BIND_NBC100['%s-PyPy_S2-4.0' % (dbse)] = -2.561
BIND_NBC100['%s-PyPy_S2-4.1' % (dbse)] = -2.381
BIND_NBC100['%s-PyPy_S2-4.2' % (dbse)] = -2.192
BIND_NBC100['%s-PyPy_S2-4.3' % (dbse)] = -2.005
BIND_NBC100['%s-PyPy_S2-4.4' % (dbse)] = -1.824
BIND_NBC100['%s-PyPy_S2-4.5' % (dbse)] = -1.655
BIND_NBC100['%s-PyPy_S2-4.7' % (dbse)] = -1.354
BIND_NBC100['%s-PyPy_S2-5.0' % (dbse)] = -0.999
BIND_NBC100['%s-PyPy_S2-5.5' % (dbse)] = -0.618
BIND_NBC100['%s-PyPy_S2-6.0' % (dbse)] = -0.402
BIND_NBC100['%s-PyPy_S2-6.5' % (dbse)] = -0.277
BIND_NBC100['%s-PyPy_S2-7.0' % (dbse)] = -0.200
BIND_NBC100['%s-PyPy_T3-4.1' % (dbse)] = 9.340
BIND_NBC100['%s-PyPy_T3-4.3' % (dbse)] = 1.991
BIND_NBC100['%s-PyPy_T3-4.5' % (dbse)] = -1.377
BIND_NBC100['%s-PyPy_T3-4.6' % (dbse)] = -2.203
BIND_NBC100['%s-PyPy_T3-4.7' % (dbse)] = -2.673
BIND_NBC100['%s-PyPy_T3-4.8' % (dbse)] = -2.897
BIND_NBC100['%s-PyPy_T3-4.9' % (dbse)] = -2.954 # PyPy_T3 minimum
BIND_NBC100['%s-PyPy_T3-5.0' % (dbse)] = -2.903
BIND_NBC100['%s-PyPy_T3-5.1' % (dbse)] = -2.784
BIND_NBC100['%s-PyPy_T3-5.2' % (dbse)] = -2.625
BIND_NBC100['%s-PyPy_T3-5.3' % (dbse)] = -2.447
BIND_NBC100['%s-PyPy_T3-5.4' % (dbse)] = -2.263
BIND_NBC100['%s-PyPy_T3-5.5' % (dbse)] = -2.080
BIND_NBC100['%s-PyPy_T3-5.7' % (dbse)] = -1.742
BIND_NBC100['%s-PyPy_T3-6.0' % (dbse)] = -1.324
BIND_NBC100['%s-PyPy_T3-6.5' % (dbse)] = -0.853
BIND_NBC100['%s-PyPy_T3-7.0' % (dbse)] = -0.574
BIND_NBC100['%s-PyPy_T3-8.0' % (dbse)] = -0.296
BIND_NBC100['%s-PyPy_T3-9.0' % (dbse)] = -0.175
BIND_NBC100['%s-BzBz_PD32-0.2' % (dbse)] = 3.301
BIND_NBC100['%s-BzBz_PD32-0.4' % (dbse)] = 2.678
BIND_NBC100['%s-BzBz_PD32-0.6' % (dbse)] = 1.783
BIND_NBC100['%s-BzBz_PD32-0.8' % (dbse)] = 0.781
BIND_NBC100['%s-BzBz_PD32-1.0' % (dbse)] = -0.171
BIND_NBC100['%s-BzBz_PD32-1.2' % (dbse)] = -0.954
BIND_NBC100['%s-BzBz_PD32-1.4' % (dbse)] = -1.508
BIND_NBC100['%s-BzBz_PD32-1.5' % (dbse)] = -1.695
BIND_NBC100['%s-BzBz_PD32-1.6' % (dbse)] = -1.827
BIND_NBC100['%s-BzBz_PD32-1.7' % (dbse)] = -1.911
BIND_NBC100['%s-BzBz_PD32-1.8' % (dbse)] = -1.950
BIND_NBC100['%s-BzBz_PD32-1.9' % (dbse)] = -1.957 # BzBz_PD32 minimum
BIND_NBC100['%s-BzBz_PD32-2.0' % (dbse)] = -1.937
BIND_NBC100['%s-BzBz_PD32-2.2' % (dbse)] = -1.860
BIND_NBC100['%s-BzBz_PD32-2.4' % (dbse)] = -1.767
BIND_NBC100['%s-BzBz_PD32-2.6' % (dbse)] = -1.702
BIND_NBC100['%s-BzBz_PD32-2.8' % (dbse)] = -1.680
BIND_NBC100['%s-BzBz_PD32-3.0' % (dbse)] = -1.705
BIND_NBC100['%s-BzBz_PD36-0.2' % (dbse)] = -1.293
BIND_NBC100['%s-BzBz_PD36-0.4' % (dbse)] = -1.462
BIND_NBC100['%s-BzBz_PD36-0.6' % (dbse)] = -1.708
BIND_NBC100['%s-BzBz_PD36-0.8' % (dbse)] = -1.984
BIND_NBC100['%s-BzBz_PD36-1.0' % (dbse)] = -2.248
BIND_NBC100['%s-BzBz_PD36-1.2' % (dbse)] = -2.458
BIND_NBC100['%s-BzBz_PD36-1.4' % (dbse)] = -2.597
BIND_NBC100['%s-BzBz_PD36-1.5' % (dbse)] = -2.635
BIND_NBC100['%s-BzBz_PD36-1.6' % (dbse)] = -2.652
BIND_NBC100['%s-BzBz_PD36-1.7' % (dbse)] = -2.654 # BzBz_PD36 minimum
BIND_NBC100['%s-BzBz_PD36-1.8' % (dbse)] = -2.642
BIND_NBC100['%s-BzBz_PD36-1.9' % (dbse)] = -2.615
BIND_NBC100['%s-BzBz_PD36-2.0' % (dbse)] = -2.575
BIND_NBC100['%s-BzBz_PD36-2.2' % (dbse)] = -2.473
BIND_NBC100['%s-BzBz_PD36-2.4' % (dbse)] = -2.356
BIND_NBC100['%s-BzBz_PD36-2.6' % (dbse)] = -2.240
BIND_NBC100['%s-BzBz_PD36-2.8' % (dbse)] = -2.130
BIND_NBC100['%s-BzBz_PD36-3.0' % (dbse)] = -2.035
# Current revision
BIND_NBC10A = {}
BIND_NBC10A['%s-BzBz_S-3.2' % (dbse)] = 3.462
BIND_NBC10A['%s-BzBz_S-3.3' % (dbse)] = 1.484
BIND_NBC10A['%s-BzBz_S-3.4' % (dbse)] = 0.147
BIND_NBC10A['%s-BzBz_S-3.5' % (dbse)] = -0.724
BIND_NBC10A['%s-BzBz_S-3.6' % (dbse)] = -1.259
BIND_NBC10A['%s-BzBz_S-3.7' % (dbse)] = -1.558
BIND_NBC10A['%s-BzBz_S-3.8' % (dbse)] = -1.693
BIND_NBC10A['%s-BzBz_S-3.9' % (dbse)] = -1.717 # BzBz_S minimum
BIND_NBC10A['%s-BzBz_S-4.0' % (dbse)] = -1.669
BIND_NBC10A['%s-BzBz_S-4.1' % (dbse)] = -1.577
BIND_NBC10A['%s-BzBz_S-4.2' % (dbse)] = -1.459
BIND_NBC10A['%s-BzBz_S-4.5' % (dbse)] = -1.066
BIND_NBC10A['%s-BzBz_S-5.0' % (dbse)] = -0.546
BIND_NBC10A['%s-BzBz_S-5.5' % (dbse)] = -0.251
BIND_NBC10A['%s-BzBz_S-6.0' % (dbse)] = -0.101
BIND_NBC10A['%s-BzBz_S-6.5' % (dbse)] = -0.029
BIND_NBC10A['%s-BzBz_S-10.0' % (dbse)] = 0.018
BIND_NBC10A['%s-BzBz_T-4.4' % (dbse)] = 0.617
BIND_NBC10A['%s-BzBz_T-4.5' % (dbse)] = -0.769
BIND_NBC10A['%s-BzBz_T-4.6' % (dbse)] = -1.682
BIND_NBC10A['%s-BzBz_T-4.7' % (dbse)] = -2.246
BIND_NBC10A['%s-BzBz_T-4.8' % (dbse)] = -2.559
BIND_NBC10A['%s-BzBz_T-4.9' % (dbse)] = -2.693
BIND_NBC10A['%s-BzBz_T-5.0' % (dbse)] = -2.703 # BzBz_T minimum
BIND_NBC10A['%s-BzBz_T-5.1' % (dbse)] = -2.630
BIND_NBC10A['%s-BzBz_T-5.2' % (dbse)] = -2.506
BIND_NBC10A['%s-BzBz_T-5.3' % (dbse)] = -2.351
BIND_NBC10A['%s-BzBz_T-5.4' % (dbse)] = -2.181
BIND_NBC10A['%s-BzBz_T-5.5' % (dbse)] = -2.006
BIND_NBC10A['%s-BzBz_T-5.6' % (dbse)] = -1.834
BIND_NBC10A['%s-BzBz_T-6.0' % (dbse)] = -1.242
BIND_NBC10A['%s-BzBz_T-6.5' % (dbse)] = -0.752
BIND_NBC10A['%s-BzBz_T-7.0' % (dbse)] = -0.468
BIND_NBC10A['%s-BzBz_T-7.5' % (dbse)] = -0.302
BIND_NBC10A['%s-BzBz_T-8.0' % (dbse)] = -0.203
BIND_NBC10A['%s-BzBz_PD34-0.2' % (dbse)] = 0.029
BIND_NBC10A['%s-BzBz_PD34-0.4' % (dbse)] = -0.298
BIND_NBC10A['%s-BzBz_PD34-0.6' % (dbse)] = -0.768
BIND_NBC10A['%s-BzBz_PD34-0.8' % (dbse)] = -1.298
BIND_NBC10A['%s-BzBz_PD34-1.0' % (dbse)] = -1.802
BIND_NBC10A['%s-BzBz_PD34-1.2' % (dbse)] = -2.213
BIND_NBC10A['%s-BzBz_PD34-1.4' % (dbse)] = -2.497
BIND_NBC10A['%s-BzBz_PD34-1.5' % (dbse)] = -2.586
BIND_NBC10A['%s-BzBz_PD34-1.6' % (dbse)] = -2.643
BIND_NBC10A['%s-BzBz_PD34-1.7' % (dbse)] = -2.668
BIND_NBC10A['%s-BzBz_PD34-1.8' % (dbse)] = -2.670 # BzBz_PD34 minimum
BIND_NBC10A['%s-BzBz_PD34-1.9' % (dbse)] = -2.649
BIND_NBC10A['%s-BzBz_PD34-2.0' % (dbse)] = -2.611
BIND_NBC10A['%s-BzBz_PD34-2.2' % (dbse)] = -2.501
BIND_NBC10A['%s-BzBz_PD34-2.4' % (dbse)] = -2.377
BIND_NBC10A['%s-BzBz_PD34-2.6' % (dbse)] = -2.260
BIND_NBC10A['%s-BzBz_PD34-2.8' % (dbse)] = -2.163
BIND_NBC10A['%s-BzBz_PD34-3.0' % (dbse)] = -2.093
BIND_NBC10A['%s-BzH2S-3.2' % (dbse)] = 1.236
BIND_NBC10A['%s-BzH2S-3.4' % (dbse)] = -1.584
BIND_NBC10A['%s-BzH2S-3.5' % (dbse)] = -2.269
BIND_NBC10A['%s-BzH2S-3.6' % (dbse)] = -2.649
BIND_NBC10A['%s-BzH2S-3.7' % (dbse)] = -2.818
BIND_NBC10A['%s-BzH2S-3.8' % (dbse)] = -2.843 # BzH2S minimum
BIND_NBC10A['%s-BzH2S-3.9' % (dbse)] = -2.773
BIND_NBC10A['%s-BzH2S-4.0' % (dbse)] = -2.645
BIND_NBC10A['%s-BzH2S-4.1' % (dbse)] = -2.483
BIND_NBC10A['%s-BzH2S-4.2' % (dbse)] = -2.305
BIND_NBC10A['%s-BzH2S-4.5' % (dbse)] = -1.771
BIND_NBC10A['%s-BzH2S-4.75' % (dbse)] = -1.393
BIND_NBC10A['%s-BzH2S-5.0' % (dbse)] = -1.092
BIND_NBC10A['%s-BzH2S-5.25' % (dbse)] = -0.859
BIND_NBC10A['%s-BzH2S-5.5' % (dbse)] = -0.682
BIND_NBC10A['%s-BzH2S-6.0' % (dbse)] = -0.444
BIND_NBC10A['%s-BzH2S-6.5' % (dbse)] = -0.301
BIND_NBC10A['%s-BzH2S-7.0' % (dbse)] = -0.212
BIND_NBC10A['%s-BzH2S-7.5' % (dbse)] = -0.154
BIND_NBC10A['%s-BzMe-3.2' % (dbse)] = 0.686
BIND_NBC10A['%s-BzMe-3.3' % (dbse)] = -0.213
BIND_NBC10A['%s-BzMe-3.4' % (dbse)] = -0.805
BIND_NBC10A['%s-BzMe-3.5' % (dbse)] = -1.173
BIND_NBC10A['%s-BzMe-3.6' % (dbse)] = -1.378
BIND_NBC10A['%s-BzMe-3.7' % (dbse)] = -1.470
BIND_NBC10A['%s-BzMe-3.8' % (dbse)] = -1.484 # BzMe minimum
BIND_NBC10A['%s-BzMe-3.9' % (dbse)] = -1.445
BIND_NBC10A['%s-BzMe-4.0' % (dbse)] = -1.374
BIND_NBC10A['%s-BzMe-4.1' % (dbse)] = -1.284
BIND_NBC10A['%s-BzMe-4.2' % (dbse)] = -1.185
BIND_NBC10A['%s-BzMe-4.4' % (dbse)] = -0.984
BIND_NBC10A['%s-BzMe-4.6' % (dbse)] = -0.800
BIND_NBC10A['%s-BzMe-4.8' % (dbse)] = -0.643
BIND_NBC10A['%s-BzMe-5.0' % (dbse)] = -0.515
BIND_NBC10A['%s-BzMe-5.2' % (dbse)] = -0.413
BIND_NBC10A['%s-BzMe-5.4' % (dbse)] = -0.332
BIND_NBC10A['%s-BzMe-5.6' % (dbse)] = -0.268
BIND_NBC10A['%s-BzMe-6.0' % (dbse)] = -0.177
BIND_NBC10A['%s-MeMe-3.2' % (dbse)] = 0.069
BIND_NBC10A['%s-MeMe-3.3' % (dbse)] = -0.239
BIND_NBC10A['%s-MeMe-3.4' % (dbse)] = -0.417
BIND_NBC10A['%s-MeMe-3.5' % (dbse)] = -0.508
BIND_NBC10A['%s-MeMe-3.6' % (dbse)] = -0.541 # MeMe minimum
BIND_NBC10A['%s-MeMe-3.7' % (dbse)] = -0.539
BIND_NBC10A['%s-MeMe-3.8' % (dbse)] = -0.515
BIND_NBC10A['%s-MeMe-3.9' % (dbse)] = -0.480
BIND_NBC10A['%s-MeMe-4.0' % (dbse)] = -0.439
BIND_NBC10A['%s-MeMe-4.1' % (dbse)] = -0.396
BIND_NBC10A['%s-MeMe-4.2' % (dbse)] = -0.354
BIND_NBC10A['%s-MeMe-4.3' % (dbse)] = -0.315
BIND_NBC10A['%s-MeMe-4.4' % (dbse)] = -0.279
BIND_NBC10A['%s-MeMe-4.6' % (dbse)] = -0.217
BIND_NBC10A['%s-MeMe-4.8' % (dbse)] = -0.168
BIND_NBC10A['%s-MeMe-5.0' % (dbse)] = -0.130
BIND_NBC10A['%s-MeMe-5.4' % (dbse)] = -0.080
BIND_NBC10A['%s-MeMe-5.8' % (dbse)] = -0.050
BIND_NBC10A['%s-PyPy_S2-3.1' % (dbse)] = 2.387
BIND_NBC10A['%s-PyPy_S2-3.3' % (dbse)] = -1.165
BIND_NBC10A['%s-PyPy_S2-3.4' % (dbse)] = -2.050
BIND_NBC10A['%s-PyPy_S2-3.5' % (dbse)] = -2.562
BIND_NBC10A['%s-PyPy_S2-3.6' % (dbse)] = -2.815
BIND_NBC10A['%s-PyPy_S2-3.7' % (dbse)] = -2.890 # PyPy_S2 minimum
BIND_NBC10A['%s-PyPy_S2-3.8' % (dbse)] = -2.849
BIND_NBC10A['%s-PyPy_S2-3.9' % (dbse)] = -2.733
BIND_NBC10A['%s-PyPy_S2-4.0' % (dbse)] = -2.573
BIND_NBC10A['%s-PyPy_S2-4.1' % (dbse)] = -2.391
BIND_NBC10A['%s-PyPy_S2-4.2' % (dbse)] = -2.201
BIND_NBC10A['%s-PyPy_S2-4.3' % (dbse)] = -2.012
BIND_NBC10A['%s-PyPy_S2-4.4' % (dbse)] = -1.830
BIND_NBC10A['%s-PyPy_S2-4.5' % (dbse)] = -1.660
BIND_NBC10A['%s-PyPy_S2-4.7' % (dbse)] = -1.357
BIND_NBC10A['%s-PyPy_S2-5.0' % (dbse)] = -1.002
BIND_NBC10A['%s-PyPy_S2-5.5' % (dbse)] = -0.619
BIND_NBC10A['%s-PyPy_S2-6.0' % (dbse)] = -0.402
BIND_NBC10A['%s-PyPy_S2-6.5' % (dbse)] = -0.276
BIND_NBC10A['%s-PyPy_S2-7.0' % (dbse)] = -0.200
BIND_NBC10A['%s-PyPy_T3-4.1' % (dbse)] = 9.341
BIND_NBC10A['%s-PyPy_T3-4.3' % (dbse)] = 1.991
BIND_NBC10A['%s-PyPy_T3-4.5' % (dbse)] = -1.377
BIND_NBC10A['%s-PyPy_T3-4.6' % (dbse)] = -2.203
BIND_NBC10A['%s-PyPy_T3-4.7' % (dbse)] = -2.673
BIND_NBC10A['%s-PyPy_T3-4.8' % (dbse)] = -2.896
BIND_NBC10A['%s-PyPy_T3-4.9' % (dbse)] = -2.954 # PyPy_T3 minimum
BIND_NBC10A['%s-PyPy_T3-5.0' % (dbse)] = -2.903
BIND_NBC10A['%s-PyPy_T3-5.1' % (dbse)] = -2.783
BIND_NBC10A['%s-PyPy_T3-5.2' % (dbse)] = -2.625
BIND_NBC10A['%s-PyPy_T3-5.3' % (dbse)] = -2.447
BIND_NBC10A['%s-PyPy_T3-5.4' % (dbse)] = -2.262
BIND_NBC10A['%s-PyPy_T3-5.5' % (dbse)] = -2.080
BIND_NBC10A['%s-PyPy_T3-5.7' % (dbse)] = -1.741
BIND_NBC10A['%s-PyPy_T3-6.0' % (dbse)] = -1.323
BIND_NBC10A['%s-PyPy_T3-6.5' % (dbse)] = -0.852
BIND_NBC10A['%s-PyPy_T3-7.0' % (dbse)] = -0.573
BIND_NBC10A['%s-PyPy_T3-8.0' % (dbse)] = -0.296
BIND_NBC10A['%s-PyPy_T3-9.0' % (dbse)] = -0.174
BIND_NBC10A['%s-BzBz_PD32-0.2' % (dbse)] = 3.241
BIND_NBC10A['%s-BzBz_PD32-0.4' % (dbse)] = 2.619
BIND_NBC10A['%s-BzBz_PD32-0.6' % (dbse)] = 1.726
BIND_NBC10A['%s-BzBz_PD32-0.8' % (dbse)] = 0.726
BIND_NBC10A['%s-BzBz_PD32-1.0' % (dbse)] = -0.222
BIND_NBC10A['%s-BzBz_PD32-1.2' % (dbse)] = -1.002
BIND_NBC10A['%s-BzBz_PD32-1.4' % (dbse)] = -1.553
BIND_NBC10A['%s-BzBz_PD32-1.5' % (dbse)] = -1.738
BIND_NBC10A['%s-BzBz_PD32-1.6' % (dbse)] = -1.868
BIND_NBC10A['%s-BzBz_PD32-1.7' % (dbse)] = -1.949
BIND_NBC10A['%s-BzBz_PD32-1.8' % (dbse)] = -1.988
BIND_NBC10A['%s-BzBz_PD32-1.9' % (dbse)] = -1.992 # BzBz_PD32 minimum
BIND_NBC10A['%s-BzBz_PD32-2.0' % (dbse)] = -1.971
BIND_NBC10A['%s-BzBz_PD32-2.2' % (dbse)] = -1.891
BIND_NBC10A['%s-BzBz_PD32-2.4' % (dbse)] = -1.795
BIND_NBC10A['%s-BzBz_PD32-2.6' % (dbse)] = -1.727
BIND_NBC10A['%s-BzBz_PD32-2.8' % (dbse)] = -1.702
BIND_NBC10A['%s-BzBz_PD32-3.0' % (dbse)] = -1.725
BIND_NBC10A['%s-BzBz_PD36-0.2' % (dbse)] = -1.321
BIND_NBC10A['%s-BzBz_PD36-0.4' % (dbse)] = -1.490
BIND_NBC10A['%s-BzBz_PD36-0.6' % (dbse)] = -1.735
BIND_NBC10A['%s-BzBz_PD36-0.8' % (dbse)] = -2.011
BIND_NBC10A['%s-BzBz_PD36-1.0' % (dbse)] = -2.273
BIND_NBC10A['%s-BzBz_PD36-1.2' % (dbse)] = -2.482
BIND_NBC10A['%s-BzBz_PD36-1.4' % (dbse)] = -2.619
BIND_NBC10A['%s-BzBz_PD36-1.5' % (dbse)] = -2.657
BIND_NBC10A['%s-BzBz_PD36-1.6' % (dbse)] = -2.674
BIND_NBC10A['%s-BzBz_PD36-1.7' % (dbse)] = -2.675 # BzBz_PD36 minimum
BIND_NBC10A['%s-BzBz_PD36-1.8' % (dbse)] = -2.662
BIND_NBC10A['%s-BzBz_PD36-1.9' % (dbse)] = -2.633
BIND_NBC10A['%s-BzBz_PD36-2.0' % (dbse)] = -2.593
BIND_NBC10A['%s-BzBz_PD36-2.2' % (dbse)] = -2.489
BIND_NBC10A['%s-BzBz_PD36-2.4' % (dbse)] = -2.371
BIND_NBC10A['%s-BzBz_PD36-2.6' % (dbse)] = -2.253
BIND_NBC10A['%s-BzBz_PD36-2.8' % (dbse)] = -2.143
BIND_NBC10A['%s-BzBz_PD36-3.0' % (dbse)] = -2.046
# Set default
BIND = BIND_NBC10A
# <<< Comment Lines >>>
TAGL = {}
rxnpattern = re.compile(r'^(.+)-(.+)$')
for item in BzBz_S:
distance = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Sandwich Benzene Dimer at %s A' % (distance.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Sandwich Benzene Dimer at %s A' % (distance.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Benzene from Sandwich Benzene Dimer at %s A' % (distance.group(2))
for item in BzBz_T:
distance = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'T-shaped Benzene Dimer at %s A' % (distance.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'T-shaped Benzene Dimer at %s A' % (distance.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Benzene from T-shaped Benzene Dimer at %s A' % (distance.group(2))
TAGL['%s-%s-monoB-CP' % (dbse, item)] = 'Benzene from T-shaped Benzene Dimer at %s A' % (distance.group(2))
for item in BzBz_PD34:
distance = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Parallel Displaced Benzene Dimer Interplane 3.4 at %s A' % (distance.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Parallel Displaced Benzene Dimer Interplane 3.4 at %s A' % (distance.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Benzene from Parallel Displaced Benzene Dimer Interplane 3.4 at %s A' % (distance.group(2))
for item in BzH2S:
distance = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Benzene-H2S at %s A' % (distance.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Benzene-H2S at %s A' % (distance.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Benzene from Benzene-Methane at %s A' % (distance.group(2))
TAGL['%s-%s-monoB-CP' % (dbse, item)] = 'Hydrogen Sulfide from Benzene-Methane at %s A' % (distance.group(2))
for item in BzMe:
distance = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Benzene-Methane at %s A' % (distance.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Benzene-Methane at %s A' % (distance.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Benzene from Benzene-Methane at %s A' % (distance.group(2))
TAGL['%s-%s-monoB-CP' % (dbse, item)] = 'Methane from Benzene-Methane at %s A' % (distance.group(2))
for item in MeMe:
distance = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Methane Dimer at %s A' % (distance.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Methane Dimer at %s A' % (distance.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Methane from Methane Dimer at %s A' % (distance.group(2))
for item in PyPy_S2:
distance = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Pyridine Dimer S2 Configuration at %s A' % (distance.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Pyridine Dimer S2 Configuration at %s A' % (distance.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Pyridine from Pyridine Dimer S2 Configuration at %s A' % (distance.group(2))
for item in PyPy_T3:
distance = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Pyridine Dimer T3 Configuration at %s A' % (distance.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Pyridine Dimer T3 Configuration at %s A' % (distance.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Pyridine from Pyridine Dimer T3 Configuration at %s A' % (distance.group(2))
TAGL['%s-%s-monoB-CP' % (dbse, item)] = 'Pyridine from Pyridine Dimer T3 Configuration at %s A' % (distance.group(2))
for item in BzBz_PD32:
distance = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Parallel Displaced Benzene Dimer Interplane 3.2 at %s A' % (distance.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Parallel Displaced Benzene Dimer Interplane 3.2 at %s A' % (distance.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Benzene from Parallel Displaced Benzene Dimer Interplane 3.2 at %s A' % (distance.group(2))
for item in BzBz_PD36:
distance = rxnpattern.match(item)
TAGL['%s-%s' % (dbse, item)] = 'Parallel Displaced Benzene Dimer Interplane 3.6 at %s A' % (distance.group(2))
TAGL['%s-%s-dimer' % (dbse, item)] = 'Parallel Displaced Benzene Dimer Interplane 3.6 at %s A' % (distance.group(2))
TAGL['%s-%s-monoA-CP' % (dbse, item)] = 'Benzene from Parallel Displaced Benzene Dimer Interplane 3.6 at %s A' % (distance.group(2))
TAGL['%s-Bz-mono-unCP' % (dbse)] = 'Benzene'
TAGL['%s-H2S-mono-unCP' % (dbse)] = 'Hydrogen Sulfide'
TAGL['%s-Bz2-mono-unCP' % (dbse)] = 'Benzene (alt. geometry)'
TAGL['%s-Me-mono-unCP' % (dbse)] = 'Methane'
TAGL['%s-Py-mono-unCP' % (dbse)] = 'Pyridine'
#<<< Geometry Specification Strings >>>
GEOS = {}
for rxn in BzBz_S:
molname = rxnpattern.match(rxn)
Rval = float(molname.group(2))
GEOS['%s-%s-%s' % (dbse, rxn, 'dimer')] = qcdb.Molecule("""
0 1
X
X 1 RXX
X 2 RXX 1 90.0
C 3 RCC 2 90.0 1 0.0
C 3 RCC 2 90.0 1 60.0
C 3 RCC 2 90.0 1 120.0
C 3 RCC 2 90.0 1 180.0
C 3 RCC 2 90.0 1 240.0
C 3 RCC 2 90.0 1 300.0
H 3 RCH 2 90.0 1 0.0
H 3 RCH 2 90.0 1 60.0
H 3 RCH 2 90.0 1 120.0
H 3 RCH 2 90.0 1 180.0
H 3 RCH 2 90.0 1 240.0
H 3 RCH 2 90.0 1 300.0
--
0 1
X 3 RXX 2 90.0 1 0.0
X 3 R 16 90.0 2 180.0
X 3 DRXX 16 90.0 2 180.0
X 18 RXX 17 90.0 16 0.0
C 17 RCC 18 90.0 19 0.0
C 17 RCC 18 90.0 19 60.0
C 17 RCC 18 90.0 19 120.0
C 17 RCC 18 90.0 19 180.0
C 17 RCC 18 90.0 19 240.0
C 17 RCC 18 90.0 19 300.0
H 17 RCH 18 90.0 19 0.0
H 17 RCH 18 90.0 19 60.0
H 17 RCH 18 90.0 19 120.0
H 17 RCH 18 90.0 19 180.0
H 17 RCH 18 90.0 19 240.0
H 17 RCH 18 90.0 19 300.0
RXX = 1.0
DRXX = 12.0
RCC = 1.3915
RCH = 2.4715
R = %(Rval)s
units angstrom
""" % vars())
for rxn in BzBz_T:
molname = rxnpattern.match(rxn)
Rval = float(molname.group(2))
GEOS['%s-%s-%s' % (dbse, rxn, 'dimer')] = qcdb.Molecule("""
0 1
X
X 1 RXX
X 2 RXX 1 90.0
C 3 RCC 2 90.0 1 0.0
C 3 RCC 2 90.0 1 60.0
C 3 RCC 2 90.0 1 120.0
C 3 RCC 2 90.0 1 180.0
C 3 RCC 2 90.0 1 240.0
C 3 RCC 2 90.0 1 300.0
H 3 RCH 2 90.0 1 0.0
H 3 RCH 2 90.0 1 60.0
H 3 RCH 2 90.0 1 120.0
H 3 RCH 2 90.0 1 180.0
H 3 RCH 2 90.0 1 240.0
H 3 RCH 2 90.0 1 300.0
--
0 1
X 3 RXX 2 90.0 1 0.0
X 3 R 16 90.0 1 0.0
X 17 RXX 3 90.0 16 180.0
X 18 RXX 17 90.0 3 0.0
C 17 RCC 18 90.0 19 0.0
C 17 RCC 18 90.0 19 60.0
C 17 RCC 18 90.0 19 120.0
C 17 RCC 18 90.0 19 180.0
C 17 RCC 18 90.0 19 240.0
C 17 RCC 18 90.0 19 300.0
H 17 RCH 18 90.0 19 0.0
H 17 RCH 18 90.0 19 60.0
H 17 RCH 18 90.0 19 120.0
H 17 RCH 18 90.0 19 180.0
H 17 RCH 18 90.0 19 240.0
H 17 RCH 18 90.0 19 300.0
RXX = 1.0
RCC = 1.3915
RCH = 2.4715
R = %(Rval)s
units angstrom
""" % vars())
for rxn in sum([BzBz_PD32, BzBz_PD34, BzBz_PD36], []):
molname = rxnpattern.match(rxn)
Rval = float(molname.group(2))
if rxn in BzBz_PD32:
R2val = 3.2
elif rxn in BzBz_PD34:
R2val = 3.4
elif rxn in BzBz_PD36:
R2val = 3.6
GEOS['%s-%s-%s' % (dbse, rxn, 'dimer')] = qcdb.Molecule("""
0 1
X
X 1 RXX
X 2 R2 1 90.0
C 3 RCC 2 90.0 1 0.0
C 3 RCC 2 90.0 1 60.0
C 3 RCC 2 90.0 1 120.0
C 3 RCC 2 90.0 1 180.0
C 3 RCC 2 90.0 1 240.0
C 3 RCC 2 90.0 1 300.0
H 3 RCH 2 90.0 1 0.0
H 3 RCH 2 90.0 1 60.0
H 3 RCH 2 90.0 1 120.0
H 3 RCH 2 90.0 1 180.0
H 3 RCH 2 90.0 1 240.0
H 3 RCH 2 90.0 1 300.0
--
0 1
X 3 RXX 2 90.0 1 0.0
X 2 R 3 90.0 16 90.0
X 17 RXX 2 90.0 1 90.0
X 18 RXX 17 90.0 2 90.0
C 17 RCC 18 90.0 19 0.0
C 17 RCC 18 90.0 19 60.0
C 17 RCC 18 90.0 19 120.0
C 17 RCC 18 90.0 19 180.0
C 17 RCC 18 90.0 19 240.0
C 17 RCC 18 90.0 19 300.0
H 17 RCH 18 90.0 19 0.0
H 17 RCH 18 90.0 19 60.0
H 17 RCH 18 90.0 19 120.0
H 17 RCH 18 90.0 19 180.0
H 17 RCH 18 90.0 19 240.0
H 17 RCH 18 90.0 19 300.0
RXX = 1.0
RCC = 1.3915
RCH = 2.4715
R = %(Rval)s
R2 = %(R2val)s
units angstrom
""" % vars())
for rxn in BzH2S:
molname = rxnpattern.match(rxn)
Rval = float(molname.group(2))
GEOS['%s-%s-%s' % (dbse, rxn, 'dimer')] = qcdb.Molecule("""
0 1
X
X 1 1.0
C 2 BZCX 1 90.0
C 2 BZCX 1 90.0 3 60.0
C 2 BZCX 1 90.0 4 60.0
C 2 BZCX 1 90.0 5 60.0
C 2 BZCX 1 90.0 6 60.0
C 2 BZCX 1 90.0 7 60.0
X 3 1.0 2 90.0 1 0.0
H 3 BZHC 9 90.0 2 180.0
H 4 BZHC 3 120.0 2 180.0
H 5 BZHC 4 120.0 2 180.0
H 6 BZHC 5 120.0 2 180.0
H 7 BZHC 6 120.0 2 180.0
H 8 BZHC 7 120.0 2 180.0
--
0 1
S 2 R 3 90.0 4 90.0
H 16 HS 2 HHSH 9 180.0
H 16 HS 2 HHSH 9 0.0
BZCX = 1.3915
BZHC = 1.0800
HS = 1.3356
HHSH = 46.06
R = %(Rval)s
units angstrom
""" % vars())
for rxn in BzMe:
molname = rxnpattern.match(rxn)
Rval = float(molname.group(2))
GEOS['%s-%s-%s' % (dbse, rxn, 'dimer')] = qcdb.Molecule("""
0 1
X
X 1 1.0
C 2 CQ 1 90.0
C 3 CQ 2 60.0 1 90.0
C 4 CQ 2 60.0 1 90.0
C 5 CQ 2 60.0 1 90.0
C 6 CQ 2 60.0 1 90.0
C 7 CQ 2 60.0 1 90.0
X 3 1.0 2 90.0 1 0.0
H 3 CH1 9 90.0 2 180.0
H 4 CH1 3 120.0 2 180.0
H 5 CH1 4 120.0 2 180.0
H 6 CH1 5 120.0 2 180.0
H 7 CH1 6 120.0 2 180.0
H 8 CH1 7 120.0 2 180.0
--
0 1
C 2 R 3 90.0 9 0.0
H 16 CH2 2 0.0 3 0.0
H 16 CH2 2 HCH 3 0.0
H 16 CH2 17 HCH 18 120.0
H 16 CH2 17 HCH 18 240.0
CQ = 1.405731
CH1 = 1.095210
CH2 = 1.099503
HCH = 109.471209
R = %(Rval)s
units angstrom
""" % vars())
for rxn in MeMe:
molname = rxnpattern.match(rxn)
Rval = float(molname.group(2))
GEOS['%s-%s-%s' % (dbse, rxn, 'dimer')] = qcdb.Molecule("""
0 1
C
H 1 CH2
H 1 CH2 2 HCH
H 1 CH2 2 HCH 3 120.0
H 1 CH2 2 HCH 3 240.0
--
0 1
C 1 R 2 180.0 4 120.0
H 6 CH2 2 180.0 4 120.0
H 6 CH2 7 HCH 3 180.0
H 6 CH2 7 HCH 4 180.0
H 6 CH2 7 HCH 5 180.0
CH2 = 1.099503
HCH = 109.471209
R = %(Rval)s
units angstrom
""" % vars())
for rxn in PyPy_S2:
molname = rxnpattern.match(rxn)
Rval = float(molname.group(2))
GEOS['%s-%s-%s' % (dbse, rxn, 'dimer')] = qcdb.Molecule("""
0 1
X
X 1 R
N 1 1.3980380 2 90.0
C 1 1.3371053 2 90.0 3 -58.504950
C 1 1.3822904 2 90.0 4 -61.640500
C 1 1.4067471 2 90.0 5 -59.854550
C 1 1.3822904 2 90.0 6 -59.854550
C 1 1.3371053 2 90.0 7 -61.640500
H 4 1.08650 3 116.01 8 180.0
H 5 1.08260 4 120.12 3 180.0
H 6 1.08180 3 180.00 4 0.0
H 7 1.08260 8 120.12 3 180.0
H 8 1.08650 3 116.01 4 180.0
--
0 1
N 2 1.3980380 1 90.0 3 theta
C 2 1.3371053 1 90.0 14 -58.504950
C 2 1.3822904 1 90.0 15 -61.640500
C 2 1.4067471 1 90.0 16 -59.854550
C 2 1.3822904 1 90.0 17 -59.854550
C 2 1.3371053 1 90.0 18 -61.640500
H 15 1.08650 14 116.01 19 180.0
H 16 1.08260 15 120.12 14 180.0
H 17 1.08180 14 180.00 15 0.0
H 18 1.08260 19 120.12 14 180.0
H 19 1.08650 14 116.01 15 180.0
theta = 180.0
R = %(Rval)s
units angstrom
""" % vars())
for rxn in PyPy_T3:
molname = rxnpattern.match(rxn)
Rval = float(molname.group(2))
GEOS['%s-%s-%s' % (dbse, rxn, 'dimer')] = qcdb.Molecule("""
0 1
X
X 1 R
N 1 1.3980380 2 90.0
C 1 1.3371053 2 90.0 3 -58.504950
C 1 1.3822904 2 90.0 4 -61.640500
C 1 1.4067471 2 90.0 5 -59.854550
C 1 1.3822904 2 90.0 6 -59.854550
C 1 1.3371053 2 90.0 7 -61.640500
H 4 1.08650 3 116.01 8 180.0
H 5 1.08260 4 120.12 3 180.0
H 6 1.08180 3 180.00 4 0.0
H 7 1.08260 8 120.12 3 180.0
H 8 1.08650 3 116.01 4 180.0
--
0 1
X 2 2.0000000 1 90.0 3 theta
N 2 1.3980380 14 90.0 1 updown
C 2 1.3371053 14 90.0 15 -58.504950
C 2 1.3822904 14 90.0 16 -61.640500
C 2 1.4067471 14 90.0 17 -59.854550
C 2 1.3822904 14 90.0 18 -59.854550
C 2 1.3371053 14 90.0 19 -61.640500
H 16 1.08650 15 116.01 20 180.0
H 17 1.08260 16 120.12 15 180.0
H 18 1.08180 15 180.00 16 0.0
H 19 1.08260 20 120.12 15 180.0
H 20 1.08650 15 116.01 16 180.0
theta = 90.0
updown = 270.0
R = %(Rval)s
units angstrom
""" % vars())
GEOS['%s-%s-%s' % (dbse, 'Bz', 'mono-unCP')] = qcdb.Molecule("""
0 1
X
X 1 RXX
X 2 RXX 1 90.0
C 3 RCC 2 90.0 1 0.0
C 3 RCC 2 90.0 1 60.0
C 3 RCC 2 90.0 1 120.0
C 3 RCC 2 90.0 1 180.0
C 3 RCC 2 90.0 1 240.0
C 3 RCC 2 90.0 1 300.0
H 3 RCH 2 90.0 1 0.0
H 3 RCH 2 90.0 1 60.0
H 3 RCH 2 90.0 1 120.0
H 3 RCH 2 90.0 1 180.0
H 3 RCH 2 90.0 1 240.0
H 3 RCH 2 90.0 1 300.0
RXX = 1.0
RCC = 1.3915
RCH = 2.4715
units angstrom
""" % vars())
GEOS['%s-%s-%s' % (dbse, 'H2S', 'mono-unCP')] = qcdb.Molecule("""
0 1
S
H 1 HS
H 1 HS 2 HSH
HS = 1.3356
HSH = 92.12
units angstrom
""" % vars())
GEOS['%s-%s-%s' % (dbse, 'Bz2', 'mono-unCP')] = qcdb.Molecule("""
0 1
X
X 1 1.0
C 2 CQ 1 90.0
C 3 CQ 2 60.0 1 90.0
C 4 CQ 2 60.0 1 90.0
C 5 CQ 2 60.0 1 90.0
C 6 CQ 2 60.0 1 90.0
C 7 CQ 2 60.0 1 90.0
X 3 1.0 2 90.0 1 0.0
H 3 CH1 9 90.0 2 180.0
H 4 CH1 3 120.0 2 180.0
H 5 CH1 4 120.0 2 180.0
H 6 CH1 5 120.0 2 180.0
H 7 CH1 6 120.0 2 180.0
H 8 CH1 7 120.0 2 180.0
CQ = 1.405731
CH1 = 1.095210
units angstrom
""" % vars())
GEOS['%s-%s-%s' % (dbse, 'Me', 'mono-unCP')] = qcdb.Molecule("""
0 1
C
H 1 CH2
H 1 CH2 2 HCH
H 1 CH2 2 HCH 3 120.0
H 1 CH2 2 HCH 3 240.0
CH2 = 1.099503
HCH = 109.471209
units angstrom
""" % vars())
GEOS['%s-%s-%s' % (dbse, 'Py', 'mono-unCP')] = qcdb.Molecule("""
0 1
X
X 1 RXX
N 1 1.3980380 2 90.0
C 1 1.3371053 2 90.0 3 -58.504950
C 1 1.3822904 2 90.0 4 -61.640500
C 1 1.4067471 2 90.0 5 -59.854550
C 1 1.3822904 2 90.0 6 -59.854550
C 1 1.3371053 2 90.0 7 -61.640500
H 4 1.08650 3 116.01 8 180.0
H 5 1.08260 4 120.12 3 180.0
H 6 1.08180 3 180.00 4 0.0
H 7 1.08260 8 120.12 3 180.0
H 8 1.08650 3 116.01 4 180.0
RXX = 1.0
units angstrom
""" % vars())
# <<< Derived Geometry Strings >>>
for rxn in HRXN:
GEOS['%s-%s-monoA-CP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(1, 2)
GEOS['%s-%s-monoB-CP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(2, 1)
#########################################################################
# <<< Supplementary Quantum Chemical Results >>>
DATA = {}
DATA['NUCLEAR REPULSION ENERGY'] = {}
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.2-dimer' ] = 652.58240326
DATA['NUCLEAR REPULSION ENERGY']['NBC1-Bz-mono-unCP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.3-dimer' ] = 647.08083072
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.4-dimer' ] = 641.79881504
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.5-dimer' ] = 636.72435401
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.6-dimer' ] = 631.84627841
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.7-dimer' ] = 627.15417831
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.8-dimer' ] = 622.63833806
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.9-dimer' ] = 618.28967853
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-4.0-dimer' ] = 614.09970566
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-4.1-dimer' ] = 610.06046424
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-4.2-dimer' ] = 606.16449631
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-4.5-dimer' ] = 595.26834684
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-5.0-dimer' ] = 579.39688238
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-5.5-dimer' ] = 565.87021271
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-6.0-dimer' ] = 554.22625379
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-6.5-dimer' ] = 544.11253672
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-10.0-dimer' ] = 499.16037479
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.4-dimer' ] = 613.04854518
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.5-dimer' ] = 608.81636557
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.6-dimer' ] = 604.74550671
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.7-dimer' ] = 600.82787505
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.8-dimer' ] = 597.05577907
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.9-dimer' ] = 593.42192782
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.0-dimer' ] = 589.91942332
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.1-dimer' ] = 586.54174882
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.2-dimer' ] = 583.28275414
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.3-dimer' ] = 580.13663931
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.4-dimer' ] = 577.09793714
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.5-dimer' ] = 574.16149552
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.6-dimer' ] = 571.32245963
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-6.0-dimer' ] = 560.85272572
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-6.5-dimer' ] = 549.47925556
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-7.0-dimer' ] = 539.65622514
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-7.5-dimer' ] = 531.09189940
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-8.0-dimer' ] = 523.56205991
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-0.2-dimer' ] = 641.59153721
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-0.4-dimer' ] = 640.97218086
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-0.6-dimer' ] = 639.94808010
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-0.8-dimer' ] = 638.53114770
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.0-dimer' ] = 636.73745247
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.2-dimer' ] = 634.58670201
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.4-dimer' ] = 632.10168144
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.5-dimer' ] = 630.74164257
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.6-dimer' ] = 629.30768985
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.7-dimer' ] = 627.80329032
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.8-dimer' ] = 626.23200316
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.9-dimer' ] = 624.59746513
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-2.0-dimer' ] = 622.90337667
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-2.2-dimer' ] = 619.35158842
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-2.4-dimer' ] = 615.60701452
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-2.6-dimer' ] = 611.70022314
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-2.8-dimer' ] = 607.66157487
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-3.0-dimer' ] = 603.52082284
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.2-dimer' ] = 332.50866690
DATA['NUCLEAR REPULSION ENERGY']['NBC1-H2S-mono-unCP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.4-dimer' ] = 326.76493049
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.5-dimer' ] = 324.08312886
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.6-dimer' ] = 321.51823084
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.7-dimer' ] = 319.06348175
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.8-dimer' ] = 316.71257239
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.9-dimer' ] = 314.45961051
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.0-dimer' ] = 312.29909326
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.1-dimer' ] = 310.22588084
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.2-dimer' ] = 308.23517159
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.5-dimer' ] = 302.71463310
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.75-dimer' ] = 298.57449040
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-5.0-dimer' ] = 294.79763877
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-5.25-dimer' ] = 291.34045574
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-5.5-dimer' ] = 288.16568982
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-6.0-dimer' ] = 282.54011405
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-6.5-dimer' ] = 277.71464354
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-7.0-dimer' ] = 273.53417452
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-7.5-dimer' ] = 269.88029141
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.2-dimer' ] = 277.70122037
DATA['NUCLEAR REPULSION ENERGY']['NBC1-Bz2-mono-unCP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-Me-mono-unCP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.3-dimer' ] = 276.14505886
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.4-dimer' ] = 274.65657480
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.5-dimer' ] = 273.23211647
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.6-dimer' ] = 271.86820659
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.7-dimer' ] = 270.56154682
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.8-dimer' ] = 269.30901798
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.9-dimer' ] = 268.10767718
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.0-dimer' ] = 266.95475267
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.1-dimer' ] = 265.84763738
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.2-dimer' ] = 264.78388141
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.4-dimer' ] = 262.77738579
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.6-dimer' ] = 260.91850385
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.8-dimer' ] = 259.19247204
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-5.0-dimer' ] = 257.58628148
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-5.2-dimer' ] = 256.08845607
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-5.4-dimer' ] = 254.68885527
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-5.6-dimer' ] = 253.37850109
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-6.0-dimer' ] = 250.99455064
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.2-dimer' ] = 42.94051671
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.3-dimer' ] = 42.46449704
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.4-dimer' ] = 42.01471911
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.5-dimer' ] = 41.58914043
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.6-dimer' ] = 41.18591734
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.7-dimer' ] = 40.80338247
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.8-dimer' ] = 40.44002498
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.9-dimer' ] = 40.09447330
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.0-dimer' ] = 39.76547998
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.1-dimer' ] = 39.45190844
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.2-dimer' ] = 39.15272123
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.3-dimer' ] = 38.86696980
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.4-dimer' ] = 38.59378540
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.6-dimer' ] = 38.08199453
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.8-dimer' ] = 37.61171219
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-5.0-dimer' ] = 37.17815187
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-5.4-dimer' ] = 36.40542136
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-5.8-dimer' ] = 35.73746090
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.1-dimer' ] = 664.74968142
DATA['NUCLEAR REPULSION ENERGY']['NBC1-Py-mono-unCP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.3-dimer' ] = 653.28897360
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.4-dimer' ] = 647.90584891
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.5-dimer' ] = 642.73711461
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.6-dimer' ] = 637.77107423
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.7-dimer' ] = 632.99683541
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.8-dimer' ] = 628.40424073
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.9-dimer' ] = 623.98380628
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.0-dimer' ] = 619.72666684
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.1-dimer' ] = 615.62452662
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.2-dimer' ] = 611.66961499
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.3-dimer' ] = 607.85464633
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.4-dimer' ] = 604.17278378
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.5-dimer' ] = 600.61760611
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.7-dimer' ] = 593.86352067
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-5.0-dimer' ] = 584.54275675
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-5.5-dimer' ] = 570.86466240
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-6.0-dimer' ] = 559.10620798
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-6.5-dimer' ] = 548.90465922
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-7.0-dimer' ] = 539.98032943
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.1-dimer' ] = 631.74018099
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.3-dimer' ] = 622.28221702
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.5-dimer' ] = 613.57422251
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.6-dimer' ] = 609.47520868
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.7-dimer' ] = 605.53368830
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.8-dimer' ] = 601.74111111
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.9-dimer' ] = 598.08951503
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.0-dimer' ] = 594.57147649
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.1-dimer' ] = 591.18006603
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.2-dimer' ] = 587.90880856
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.3-dimer' ] = 584.75164753
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.4-dimer' ] = 581.70291245
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.5-dimer' ] = 578.75728949
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.7-dimer' ] = 573.15574951
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-6.0-dimer' ] = 565.41165299
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-6.5-dimer' ] = 554.01089095
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-7.0-dimer' ] = 544.16644693
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-8.0-dimer' ] = 528.04095562
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-9.0-dimer' ] = 515.40150653
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-0.2-dimer' ] = 652.35026383
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-0.4-dimer' ] = 651.65685475
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-0.6-dimer' ] = 650.51106101
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-0.8-dimer' ] = 648.92723975
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.0-dimer' ] = 646.92462020
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.2-dimer' ] = 644.52659143
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.4-dimer' ] = 641.75995892
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.5-dimer' ] = 640.24755050
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.6-dimer' ] = 638.65423207
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.7-dimer' ] = 636.98400901
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.8-dimer' ] = 635.24097954
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.9-dimer' ] = 633.42931896
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-2.0-dimer' ] = 631.55326486
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-2.2-dimer' ] = 627.62515488
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-2.4-dimer' ] = 623.49127864
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-2.6-dimer' ] = 619.18640729
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-2.8-dimer' ] = 614.74502815
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-3.0-dimer' ] = 610.20089775
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-0.2-dimer' ] = 631.66053374
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-0.4-dimer' ] = 631.10536715
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-0.6-dimer' ] = 630.18691177
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-0.8-dimer' ] = 628.91516711
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.0-dimer' ] = 627.30369102
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.2-dimer' ] = 625.36921338
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.4-dimer' ] = 623.13120361
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.5-dimer' ] = 621.90509666
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.6-dimer' ] = 620.61142042
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.7-dimer' ] = 619.25317914
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.8-dimer' ] = 617.83346514
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.9-dimer' ] = 616.35544587
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-2.0-dimer' ] = 614.82235130
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-2.2-dimer' ] = 611.60409513
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-2.4-dimer' ] = 608.20532569
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-2.6-dimer' ] = 604.65291019
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-2.8-dimer' ] = 600.97358989
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-3.0-dimer' ] = 597.19362514
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.2-dimer' ] = 652.58240326
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.2-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.3-dimer' ] = 647.08083072
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.3-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.4-dimer' ] = 641.79881504
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.4-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.5-dimer' ] = 636.72435401
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.5-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.6-dimer' ] = 631.84627841
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.6-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.7-dimer' ] = 627.15417831
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.7-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.8-dimer' ] = 622.63833806
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.8-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.9-dimer' ] = 618.28967853
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-3.9-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-4.0-dimer' ] = 614.09970566
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-4.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-4.1-dimer' ] = 610.06046424
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-4.1-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-4.2-dimer' ] = 606.16449631
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-4.2-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-4.5-dimer' ] = 595.26834684
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-4.5-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-5.0-dimer' ] = 579.39688238
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-5.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-5.5-dimer' ] = 565.87021271
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-5.5-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-6.0-dimer' ] = 554.22625379
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-6.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-6.5-dimer' ] = 544.11253672
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-6.5-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-10.0-dimer' ] = 499.16037479
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_S-10.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.4-dimer' ] = 613.04854518
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.4-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.4-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.5-dimer' ] = 608.81636557
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.5-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.5-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.6-dimer' ] = 604.74550671
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.6-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.6-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.7-dimer' ] = 600.82787505
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.7-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.7-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.8-dimer' ] = 597.05577907
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.8-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.8-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.9-dimer' ] = 593.42192782
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.9-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-4.9-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.0-dimer' ] = 589.91942332
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.0-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.1-dimer' ] = 586.54174882
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.1-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.1-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.2-dimer' ] = 583.28275414
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.2-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.2-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.3-dimer' ] = 580.13663931
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.3-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.3-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.4-dimer' ] = 577.09793714
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.4-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.4-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.5-dimer' ] = 574.16149552
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.5-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.5-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.6-dimer' ] = 571.32245963
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.6-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-5.6-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-6.0-dimer' ] = 560.85272572
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-6.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-6.0-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-6.5-dimer' ] = 549.47925556
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-6.5-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-6.5-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-7.0-dimer' ] = 539.65622514
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-7.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-7.0-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-7.5-dimer' ] = 531.09189940
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-7.5-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-7.5-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-8.0-dimer' ] = 523.56205991
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-8.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_T-8.0-monoB-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-0.2-dimer' ] = 641.59153721
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-0.2-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-0.4-dimer' ] = 640.97218086
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-0.4-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-0.6-dimer' ] = 639.94808010
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-0.6-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-0.8-dimer' ] = 638.53114770
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-0.8-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.0-dimer' ] = 636.73745247
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.2-dimer' ] = 634.58670201
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.2-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.4-dimer' ] = 632.10168144
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.4-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.5-dimer' ] = 630.74164257
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.5-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.6-dimer' ] = 629.30768985
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.6-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.7-dimer' ] = 627.80329032
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.7-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.8-dimer' ] = 626.23200316
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.8-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.9-dimer' ] = 624.59746513
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-1.9-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-2.0-dimer' ] = 622.90337667
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-2.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-2.2-dimer' ] = 619.35158842
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-2.2-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-2.4-dimer' ] = 615.60701452
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-2.4-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-2.6-dimer' ] = 611.70022314
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-2.6-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-2.8-dimer' ] = 607.66157487
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-2.8-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-3.0-dimer' ] = 603.52082284
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD34-3.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.2-dimer' ] = 332.50866690
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.2-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.2-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.4-dimer' ] = 326.76493049
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.4-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.4-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.5-dimer' ] = 324.08312886
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.5-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.5-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.6-dimer' ] = 321.51823084
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.6-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.6-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.7-dimer' ] = 319.06348175
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.7-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.7-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.8-dimer' ] = 316.71257239
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.8-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.8-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.9-dimer' ] = 314.45961051
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.9-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-3.9-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.0-dimer' ] = 312.29909326
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.0-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.1-dimer' ] = 310.22588084
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.1-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.1-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.2-dimer' ] = 308.23517159
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.2-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.2-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.5-dimer' ] = 302.71463310
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.5-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.5-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.75-dimer' ] = 298.57449040
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.75-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-4.75-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-5.0-dimer' ] = 294.79763877
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-5.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-5.0-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-5.25-dimer' ] = 291.34045574
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-5.25-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-5.25-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-5.5-dimer' ] = 288.16568982
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-5.5-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-5.5-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-6.0-dimer' ] = 282.54011405
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-6.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-6.0-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-6.5-dimer' ] = 277.71464354
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-6.5-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-6.5-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-7.0-dimer' ] = 273.53417452
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-7.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-7.0-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-7.5-dimer' ] = 269.88029141
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-7.5-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzH2S-7.5-monoB-CP' ] = 12.95382185
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.2-dimer' ] = 277.70122037
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.2-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.2-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.3-dimer' ] = 276.14505886
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.3-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.3-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.4-dimer' ] = 274.65657480
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.4-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.4-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.5-dimer' ] = 273.23211647
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.5-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.5-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.6-dimer' ] = 271.86820659
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.6-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.6-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.7-dimer' ] = 270.56154682
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.7-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.7-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.8-dimer' ] = 269.30901798
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.8-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.8-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.9-dimer' ] = 268.10767718
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.9-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-3.9-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.0-dimer' ] = 266.95475267
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.0-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.0-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.1-dimer' ] = 265.84763738
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.1-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.1-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.2-dimer' ] = 264.78388141
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.2-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.2-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.4-dimer' ] = 262.77738579
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.4-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.4-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.6-dimer' ] = 260.91850385
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.6-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.6-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.8-dimer' ] = 259.19247204
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.8-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-4.8-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-5.0-dimer' ] = 257.58628148
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-5.0-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-5.0-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-5.2-dimer' ] = 256.08845607
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-5.2-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-5.2-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-5.4-dimer' ] = 254.68885527
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-5.4-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-5.4-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-5.6-dimer' ] = 253.37850109
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-5.6-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-5.6-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-6.0-dimer' ] = 250.99455064
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-6.0-monoA-CP' ] = 201.83853774
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzMe-6.0-monoB-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.2-dimer' ] = 42.94051671
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.2-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.3-dimer' ] = 42.46449704
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.3-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.4-dimer' ] = 42.01471911
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.4-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.5-dimer' ] = 41.58914043
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.5-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.6-dimer' ] = 41.18591734
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.6-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.7-dimer' ] = 40.80338247
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.7-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.8-dimer' ] = 40.44002498
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.8-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.9-dimer' ] = 40.09447330
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-3.9-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.0-dimer' ] = 39.76547998
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.0-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.1-dimer' ] = 39.45190844
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.1-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.2-dimer' ] = 39.15272123
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.2-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.3-dimer' ] = 38.86696980
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.3-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.4-dimer' ] = 38.59378540
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.4-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.6-dimer' ] = 38.08199453
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.6-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.8-dimer' ] = 37.61171219
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-4.8-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-5.0-dimer' ] = 37.17815187
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-5.0-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-5.4-dimer' ] = 36.40542136
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-5.4-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-5.8-dimer' ] = 35.73746090
DATA['NUCLEAR REPULSION ENERGY']['NBC1-MeMe-5.8-monoA-CP' ] = 13.31926457
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.1-dimer' ] = 664.74968142
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.1-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.3-dimer' ] = 653.28897360
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.3-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.4-dimer' ] = 647.90584891
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.4-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.5-dimer' ] = 642.73711461
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.5-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.6-dimer' ] = 637.77107423
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.6-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.7-dimer' ] = 632.99683541
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.7-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.8-dimer' ] = 628.40424073
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.8-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.9-dimer' ] = 623.98380628
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-3.9-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.0-dimer' ] = 619.72666684
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.0-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.1-dimer' ] = 615.62452662
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.1-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.2-dimer' ] = 611.66961499
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.2-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.3-dimer' ] = 607.85464633
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.3-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.4-dimer' ] = 604.17278378
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.4-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.5-dimer' ] = 600.61760611
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.5-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.7-dimer' ] = 593.86352067
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-4.7-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-5.0-dimer' ] = 584.54275675
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-5.0-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-5.5-dimer' ] = 570.86466240
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-5.5-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-6.0-dimer' ] = 559.10620798
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-6.0-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-6.5-dimer' ] = 548.90465922
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-6.5-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-7.0-dimer' ] = 539.98032943
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_S2-7.0-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.1-dimer' ] = 631.74018099
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.1-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.1-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.3-dimer' ] = 622.28221702
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.3-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.3-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.5-dimer' ] = 613.57422251
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.5-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.5-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.6-dimer' ] = 609.47520868
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.6-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.6-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.7-dimer' ] = 605.53368830
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.7-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.7-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.8-dimer' ] = 601.74111111
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.8-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.8-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.9-dimer' ] = 598.08951503
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.9-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-4.9-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.0-dimer' ] = 594.57147649
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.0-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.0-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.1-dimer' ] = 591.18006603
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.1-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.1-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.2-dimer' ] = 587.90880856
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.2-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.2-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.3-dimer' ] = 584.75164753
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.3-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.3-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.4-dimer' ] = 581.70291245
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.4-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.4-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.5-dimer' ] = 578.75728949
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.5-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.5-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.7-dimer' ] = 573.15574951
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.7-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-5.7-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-6.0-dimer' ] = 565.41165299
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-6.0-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-6.0-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-6.5-dimer' ] = 554.01089095
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-6.5-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-6.5-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-7.0-dimer' ] = 544.16644693
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-7.0-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-7.0-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-8.0-dimer' ] = 528.04095562
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-8.0-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-8.0-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-9.0-dimer' ] = 515.40150653
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-9.0-monoA-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-PyPy_T3-9.0-monoB-CP' ] = 206.21910131
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-0.2-dimer' ] = 652.35026383
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-0.2-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-0.4-dimer' ] = 651.65685475
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-0.4-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-0.6-dimer' ] = 650.51106101
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-0.6-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-0.8-dimer' ] = 648.92723975
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-0.8-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.0-dimer' ] = 646.92462020
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.2-dimer' ] = 644.52659143
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.2-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.4-dimer' ] = 641.75995892
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.4-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.5-dimer' ] = 640.24755050
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.5-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.6-dimer' ] = 638.65423207
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.6-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.7-dimer' ] = 636.98400901
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.7-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.8-dimer' ] = 635.24097954
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.8-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.9-dimer' ] = 633.42931896
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-1.9-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-2.0-dimer' ] = 631.55326486
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-2.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-2.2-dimer' ] = 627.62515488
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-2.2-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-2.4-dimer' ] = 623.49127864
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-2.4-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-2.6-dimer' ] = 619.18640729
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-2.6-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-2.8-dimer' ] = 614.74502815
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-2.8-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-3.0-dimer' ] = 610.20089775
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD32-3.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-0.2-dimer' ] = 631.66053374
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-0.2-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-0.4-dimer' ] = 631.10536715
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-0.4-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-0.6-dimer' ] = 630.18691177
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-0.6-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-0.8-dimer' ] = 628.91516711
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-0.8-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.0-dimer' ] = 627.30369102
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.2-dimer' ] = 625.36921338
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.2-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.4-dimer' ] = 623.13120361
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.4-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.5-dimer' ] = 621.90509666
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.5-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.6-dimer' ] = 620.61142042
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.6-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.7-dimer' ] = 619.25317914
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.7-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.8-dimer' ] = 617.83346514
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.8-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.9-dimer' ] = 616.35544587
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-1.9-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-2.0-dimer' ] = 614.82235130
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-2.0-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-2.2-dimer' ] = 611.60409513
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-2.2-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-2.4-dimer' ] = 608.20532569
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-2.4-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-2.6-dimer' ] = 604.65291019
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-2.6-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-2.8-dimer' ] = 600.97358989
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-2.8-monoA-CP' ] = 204.01997321
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-3.0-dimer' ] = 597.19362514
DATA['NUCLEAR REPULSION ENERGY']['NBC1-BzBz_PD36-3.0-monoA-CP' ] = 204.01997321
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