/usr/share/RDKit/Data/rddata.sql is in rdkit-data 201603.5-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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-- PostgreSQL database dump
--
\connect - sysdba
SET search_path = public, pg_catalog;
--
-- TOC entry 2 (OID 169224)
-- Name: atomic_data; Type: TABLE; Schema: public; Owner: sysdba
--
CREATE TABLE atomic_data (
num integer,
name character varying(2),
config character varying(26),
esup double precision,
esdown double precision,
epup double precision,
epdown double precision,
edup double precision,
eddown double precision,
efup double precision,
efdown double precision,
des double precision,
dep double precision,
ded double precision,
def double precision,
atomic_rad double precision,
cov_rad double precision,
slater_atomic_rad double precision,
a_r_electroneg double precision,
pauling_electroneg double precision,
atomic_mass double precision,
first_ip double precision,
electron_affinity double precision,
pearson_electroneg double precision,
pearson_hardness double precision,
polarizability double precision,
mendeleev_number integer,
miedema_phi double precision,
miedema_n double precision,
miedema_v double precision,
metaltype integer,
m_b_electroneg double precision,
pp_core_radii_sum double precision,
dh298 integer,
mp integer,
bp integer,
density double precision,
r_metallic double precision
);
--
-- TOC entry 3 (OID 169318)
-- Name: lsd_data; Type: TABLE; Schema: public; Owner: sysdba
--
CREATE TABLE lsd_data (
num integer,
name character varying(2),
config character varying(26),
esup double precision,
esdown double precision,
epup double precision,
epdown double precision,
edup double precision,
eddown double precision,
efup double precision,
efdown double precision,
des double precision,
dep double precision,
ded double precision,
def double precision
);
--
-- TOC entry 4 (OID 169458)
-- Name: source_notes; Type: TABLE; Schema: public; Owner: sysdba
--
CREATE TABLE source_notes (
property character varying(18),
notes character varying(99),
units character varying(13),
source character varying(73)
);
--
-- Data for TOC entry 5 (OID 169224)
-- Name: atomic_data; Type: TABLE DATA; Schema: public; Owner: sysdba
--
COPY atomic_data (num, name, config, esup, esdown, epup, epdown, edup, eddown, efup, efdown, des, dep, ded, def, atomic_rad, cov_rad, slater_atomic_rad, a_r_electroneg, pauling_electroneg, atomic_mass, first_ip, electron_affinity, pearson_electroneg, pearson_hardness, polarizability, mendeleev_number, miedema_phi, miedema_n, miedema_v, metaltype, m_b_electroneg, pp_core_radii_sum, dh298, mp, bp, density, r_metallic) FROM stdin;
1 H 1s^1 -2.72590208054 -7.31918621063 0 0 0 0 0 0 4.5932841301 0 0 0 2.07999992371 0.319999992847 0.52999997139 2.20000004768 2.20000004768 1.00794005394 13.5984401703 0.754194974899 7.1763176918 6.42212247849 0.666792988777 1 5.19999980927 1.5 1.41999995708 0 2.09999990463 1.25 1318 -259 -253 0.070000000298 0.370000004768
2 He 1s^2 -15.5220632553 -15.5220632553 0 0 0 0 0 0 0 0 0 0 0 0.930000007153 0 0 0 4.00260210037 24.5874099731 0 0 0 0.204955995083 103 0 0 0 0 0 0 2379 -270 -269 0.15000000596 0
3 Li [He] 2s^1 -2.09133195877 -3.16482210159 0 0 0 0 0 0 1.07349002361 0 0 0 1.54999995232 1.23000001907 1.45000004768 0.97000002861 0.980000019073 6.94099998474 5.39171981812 0.617999970913 3.00485992432 2.3868598938 24.2999992371 12 2.84999990463 0.980000019073 5.53000020981 1 0.899999976158 1.61000001431 526 180 1330 0.52999997139 1.51999998093
4 Be [He] 2s^2 -5.59858179092 -5.59858179092 0 0 0 0 0 0 0 0 0 0 1.12000000477 0.899999976158 1.04999995232 1.47000002861 1.57000005245 9.01218223572 9.32269954681 0 0 0 5.59999990463 77 5.05000019073 1.66999995708 2.88000011444 1 1.45000004768 1.08000004292 906 1280 2480 1.85000002384 1.12000000477
5 B [He] 2s^2 2p^1 -8.67020511627 -9.8081035614 -3.07989501953 -4.10492086411 0 0 0 0 1.13789904118 1.02502596378 0 0 0.980000019073 0.819999992847 0.850000023842 2.00999999046 2.03999996185 10.8109998703 8.2980298996 0.277000010014 4.28751516342 4.01051521301 3.02999997139 85 5.30000019073 1.75 2.79999995232 0 1.89999997616 0.795000016689 807 2030 3900 2.33999991417 0.790000021458
6 C [He] 2s^2 2p^2 -11.8387546539 -14.4567642212 -3.79013991356 -6.19214487076 0 0 0 0 2.61800909042 2.4020049572 0 0 0.910000026226 0.769999980927 0.699999988079 2.5 2.54999995232 12.0109996796 11.2602996826 1.26289999485 6.26160001755 4.99870014191 1.75999999046 95 6.23999977112 1.76999998093 2.20000004768 0 2.36999988556 0.639999985695 1093 3730 4830 2.25999999046 0.709999978542
7 N [He] 2s^2 2p^3 -15.2752275467 -19.6128883362 -4.37300777435 -8.40418624878 0 0 0 0 4.33765983582 4.03117799759 0 0 0.920000016689 0.75 0.649999976158 3.06999993324 3.03999996185 14.0067396164 14.5341396332 0 0 0 1.10000002384 100 6.86000013351 7.65000009537 2.55999994278 0 2.84999990463 0.540000021458 1407 -210 -196 0.810000002384 0.730000019073
8 O [He] 2s^2 2p^4 -21.8136920929 -24.9135055542 -7.41099786758 -10.3711633682 0 0 0 0 3.09981393814 2.9601650238 0 0 0.649999976158 0.730000019073 0.600000023842 3.5 3.44000005722 15.9994001389 13.618060112 1.46111035347 7.53958511353 6.07847499847 0.801999986172 101 0 0 0 0 3.31999993324 0.465000003576 1320 -219 -183 1.14999997616 0.740000009537
9 F [He] 2s^2 2p^5 -28.684135437 -30.3153495789 -10.4478435516 -12.0315752029 0 0 0 0 1.63121497631 1.58373105526 0 0 0.569999992847 0.72000002861 0.5 4.09999990463 3.98000001907 18.9983997345 17.4228191376 3.4011900425 10.4120054245 7.01081514359 0.556999981403 102 0 0 0 0 3.77999997139 0.405000001192 1687 -220 -188 1.50999999046 0.709999978542
10 Ne [He] 2s^2 2p^6 -35.9954833984 -35.9954833984 -13.5522022247 -13.5522022247 0 0 0 0 0 0 0 0 0.509999990463 0.709999978542 0 0 0 20.1797008514 21.5645999908 0 0 0 0.395599991083 2 0 0 0 0 0 0 2087 -249 -246 1.20000004768 0
11 Na [Ne] 3s^1 -2.21879005432 -3.0804669857 0 0 0 0 0 0 0.861675977707 0 0 0 1.89999997616 1.53999996185 1.79999995232 1.00999999046 0.930000007153 22.9897708893 5.13908004761 0.547926008701 2.84350299835 2.29557704926 24.0799999237 11 2.70000004768 0.819999992847 8.27000045776 1 0.889999985695 2.65000009537 502 98 892 0.97000002861 1.86000001431
12 Mg [Ne] 3s^2 -4.77361392975 -4.77361392975 0 0 0 0 0 0 0 0 0 0 1.60000002384 1.36000001431 1.5 1.23000001907 1.30999994278 24.3050003052 7.64624023438 0 0 0 10.6000003815 73 3.45000004768 1.16999995708 5.80999994278 1 1.30999994278 2.02999997139 744 650 1110 1.74000000954 1.60000002384
13 Al [Ne] 3s^2 3p^1 -7.39970493317 -8.06213855743 -2.41754198074 -3.02718710899 0 0 0 0 0.662433981895 0.609643995762 0 0 1.42999994755 1.17999994755 2.15000009537 1.47000002861 1.61000001431 26.9815406799 5.98577022552 0.441000014544 3.21338510513 2.77238488197 6.80000019073 80 4.19999980927 1.38999998569 4.63999986649 2 1.63999998569 1.67499995232 584 660 2450 2.70000004768 1.42999994755
14 Si [Ne] 3s^2 3p^2 -9.83958816528 -11.3410043716 -3.29029393196 -4.63184309006 0 0 0 0 1.50141596794 1.34154903889 0 0 1.32000005245 1.11000001431 1.15999996662 1.74000000954 1.89999997616 28.0855007172 8.15168952942 1.38499999046 4.76834487915 3.38334488869 5.38000011444 85 4.69999980927 1.5 4.19999980927 0 1.98000001907 1.41999995708 793 1410 2680 2.32999992371 1.17999994755
15 P [Ne] 3s^2 3p^3 -12.2498102188 -14.7022380829 -4.12233686447 -6.2961192131 0 0 0 0 2.4524269104 2.17378306389 0 0 1.27999997139 1.05999994278 1 2.05999994278 2.19000005722 30.9737606049 10.4866895676 0.746500015259 5.61659479141 4.87009477615 3.63000011444 90 5.55000019073 1.64999997616 4.15000009537 0 2.31999993324 1.24000000954 1018 44 280 1.82000005245 1.10000002384
16 S [Ne] 3s^2 3p^4 -16.1379108429 -17.8551940918 -6.21195411682 -7.73644590378 0 0 0 0 1.71728396416 1.52449095249 0 0 1.26999998093 1.01999998093 1 2.44000005722 2.57999992371 32.0660018921 10.3600101471 2.07710409164 6.21855688095 4.14145278931 2.90000009537 94 0 0 0 0 2.65000009537 1.10000002384 1006 113 445 2.06999993324 1.01999998093
17 Cl [Ne] 3s^2 3p^5 -20.0472106934 -20.9383296967 -8.28943634033 -9.08311080933 0 0 0 0 0.891119003296 0.793675005436 0 0 0.97000002861 0.990000009537 1 2.82999992371 3.16000008583 35.4527015686 12.9676399231 3.61268997192 8.29016494751 4.67747497559 2.18000006676 99 0 0 0 0 2.98000001907 1.00999999046 1257 -101 -35 1.55999994278 0.990000009537
18 Ar [Ne] 3s^2 3p^6 -24.0381145477 -24.0381145477 -10.4037351608 -10.4037351608 0 0 0 0 0 0 0 0 0.879999995232 0.980000019073 0 3.20000004768 0 39.0983009338 15.7596197128 0 0 0 1.64110004902 3 0 0 0 0 0 0 1527 -189 -186 1.39999997616 0
19 K [Ar] 4s^1 -2.02398395538 -2.61776399612 0 0 0 0 0 0 0.593779981136 0 0 0 2.34999990463 2.02999997139 2.20000004768 0.910000026226 0.819999992847 39.9480018616 4.34066009521 0.501470029354 2.42106509209 1.91959500313 43.4000015259 10 2.25 0.649999976158 12.7700004578 1 0.800000011921 3.69000005722 425 64 760 0.860000014305 2.26999998093
20 Ca [Ar] 4s^2 -3.84799098969 -3.84799098969 0 0 0 0 0 0 0 0 0 0 1.97000002861 1.74000000954 1.79999995232 1.03999996185 1 40.077999115 6.11316013336 0.0245500002056 3.06885504723 3.04430508614 22.7999992371 16 2.54999995232 0.910000026226 8.81999969482 1 1.16999995708 3 596 838 1490 1.54999995232 1.97000002861
21 Sc [Ar] 3d^1 4s^2 -4.1057100296 -4.38000106812 0 0 -3.19108104706 -3.84053492546 0 0 0.274291008711 0 0.649453997612 0 1.62000000477 1.44000005722 1.60000002384 1.20000004768 1.36000001431 44.955909729 6.56150007248 0.187999993563 3.37474989891 3.18674993515 17.7999992371 19 3.25 1.26999998093 6.09000015259 3 1.5 2.75 637 1540 2730 3 1.61000001431
22 Ti [Ar] 3d^2 4s^2 -4.26193094254 -4.75584506989 0 0 -3.74589395523 -5.17106389999 0 0 0.493914008141 0 1.42516994476 0 1.45000004768 1.32000005245 1.39999997616 1.32000005245 1.53999996185 47.8800010681 6.82810020447 0.0790000036359 3.45355010033 3.37455010414 14.6000003815 51 3.79999995232 1.51999998093 4.82000017166 3 1.86000001431 2.57999992371 664 1670 3260 4.5 1.45000004768
23 V [Ar] 3d^3 4s^2 -4.3844370842 -5.06894016266 0 0 -4.09229516983 -6.38003921509 0 0 0.684503018856 0 2.28774404526 0 1.34000003338 1.22000002861 1.35000002384 1.45000004768 1.62999999523 50.9415016174 6.74630022049 0.524999976158 3.63564991951 3.11065006256 12.3999996185 54 4.25 1.63999998569 4.11999988556 3 2.22000002861 2.43000006676 656 1900 3450 5.80000019073 1.30999994278
24 Cr [Ar] 3d^5 4s^1 -2.56189894676 -4.53230381012 0 0 -0.307924002409 -3.98274207115 0 0 1.97040498257 0 3.67481803894 0 1.29999995232 1.17999994755 1.39999997616 1.55999994278 1.65999996662 51.9961013794 6.76649999619 0.666000008583 3.71624994278 3.05025005341 11.6000003815 57 4.65000009537 1.73000001907 3.74000000954 3 2 2.44000005722 659 1900 2642 7.78999996185 1.25
25 Mn [Ar] 3d^5 4s^2 -4.5876789093 -5.60451412201 0 0 -4.3716468811 -8.58021736145 0 0 1.01683604717 0 4.20857000351 0 1.35000002384 1.16999995708 1.39999997616 1.60000002384 1.54999995232 54.9380493164 7.43402004242 0 0 0 9.39999961853 60 4.44999980927 1.66999995708 3.77999997139 3 2.03999996185 2.22000002861 724 1250 2110 7.42999982834 1.37000000477
26 Fe [Ar] 3d^6 4s^2 -4.96915483475 -5.71406698227 0 0 -5.82084512711 -9.35538768768 0 0 0.744912028313 0 3.53454303741 0 1.25999999046 1.16999995708 1.39999997616 1.63999998569 1.83000004292 55.8470001221 7.90240001678 0.150999993086 4.02670001984 3.87569999695 8.39999961853 61 4.92999982834 1.76999998093 3.69000005722 3 1.66999995708 2.1099998951 766 1540 3000 7.86000013351 1.24000000954
27 Co [Ar] 3d^7 4s^2 -5.28586912155 -5.80631399155 0 0 -7.16838121414 -9.92454242706 0 0 0.520444989204 0 2.7561609745 0 1.25 1.15999996662 1.35000002384 1.70000004768 1.87999999523 58.6934013367 7.88100004196 0.662000000477 4.27150011063 3.60949993134 7.5 64 5.09999990463 1.75 3.54999995232 3 1.72000002861 2.01999998093 764 1490 2900 8.89999961853 1.25
28 Ni [Ar] 3d^8 4s^2 -5.56535720825 -5.89268302917 0 0 -8.44614601135 -10.3455018997 0 0 0.327325999737 0 1.89935600758 0 1.24000000954 1.14999997616 1.35000002384 1.75 1.90999996662 58.9332008362 7.63980007172 1.15600001812 4.39790010452 3.24189996719 6.80000019073 67 5.19999980927 1.70000004768 3.51999998093 3 1.75999999046 2.18000006676 743 1450 2730 8.89999961853 1.25
29 Cu [Ar] 3d^10 4s^1 -4.18797111511 -5.00725078583 0 0 -5.36361217499 -5.50960111618 0 0 0.819280982018 0 0.145989000797 0 1.27999997139 1.16999995708 1.35000002384 1.75 1.89999997616 63.5460014343 7.72637987137 1.23500001431 4.48069000244 3.24569010735 6.09999990463 72 4.44999980927 1.47000002861 3.70000004768 3 1.08000004292 2.03999996185 752 1083 2600 8.96000003815 1.27999997139
30 Zn [Ar] 3d^10 4s^2 -6.06065893173 -6.06065893173 0 0 -10.8558254242 -10.8558254242 0 0 0 0 0 0 1.37999999523 1.25 1.35000002384 1.65999996662 1.64999997616 65.3899993896 9.39420032501 0 0 0 7.09999990463 76 4.09999990463 1.32000005245 4.38000011444 3 1.39999997616 1.87999999523 913 419 906 7.13999986649 1.33000004292
31 Ga [Ar] 3d^10 4s^2 4p^1 -8.56250190735 -9.1530714035 -2.4025220871 -2.99869608879 -19.9347457886 -20.0011959076 0 0 0.590569019318 0.596175014973 0.0664499998093 0 1.40999996662 1.25999999046 1.29999995232 1.82000005245 1.80999994278 69.7229995728 5.99930000305 0.300000011921 3.14965009689 2.84964990616 8.11999988556 81 4.09999990463 1.30999994278 5.19000005722 2 1.70000004768 1.69500005245 585 30 2400 5.90999984741 1.22000002861
32 Ge [Ar] 3d^10 4s^2 4p^2 -10.7624616623 -12.0428676605 -3.27875590324 -4.50936412811 -30.1303119659 -30.2976341248 0 0 1.28040504456 1.23060798645 0.167322993279 0 1.37000000477 1.22000002861 1.25 2.01999998093 2.00999999046 72.6100006104 7.89940023422 1.23300004005 4.56619977951 3.33319997787 6.07000017166 84 4.55000019073 1.37000000477 4.59999990463 2 1.99000000954 1.55999994278 768 937 2830 5.32000017166 1.23000001907
33 As [Ar] 3d^10 4s^2 4p^3 -12.8657951355 -14.8904323578 -4.09041786194 -5.99551486969 -41.4961891174 -41.7899093628 0 0 2.02463698387 1.90509700775 0.293720006943 0 1.38999998569 1.20000004768 1.14999997616 2.20000004768 2.18000006676 74.9215927124 9.78859996796 0.810000002384 5.29930019379 4.48929977417 4.30999994278 89 4.80000019073 1.44000005722 5.19999980927 0 2.26999998093 1.41499996185 953 817 613 5.71999979019 1.25
34 Se [Ar] 3d^10 4s^2 4p^4 -16.0815029144 -17.4628334045 -5.92803096771 -7.21396017075 -54.5032081604 -54.7263145447 0 0 1.38133203983 1.28592896461 0.223105996847 0 1.39999997616 1.15999996662 1.14999997616 2.48000001907 2.54999995232 78.9599990845 9.75238037109 2.02066993713 5.88652515411 3.86585497856 3.76999998093 93 0 0 0 0 2.53999996185 1.28499996662 947 217 685 4.80000019073 1.15999996662
35 Br [Ar] 3d^10 4s^2 4p^5 -19.2149219513 -19.9169483185 -7.68743801117 -8.33602237701 -68.5435562134 -68.6673126221 0 0 0.702027022839 0.648584008217 0.123756997287 0 1.12000000477 1.13999998569 1.14999997616 2.74000000954 2.96000003815 79.9039993286 11.8138103485 3.36359000206 7.58869981766 4.22511005402 3.04999995232 98 0 0 0 0 2.82999992371 1.20000004768 1146 -7 58 3.11999988556 1.13999998569
36 Kr [Ar] 3d^10 4s^2 4p^6 -22.3289661407 -22.3289661407 -9.42439556122 -9.42439556122 -83.6508102417 -83.6508102417 0 0 0 0 0 0 1.02999997139 1.88999998569 0 2.94000005722 0 83.8000030518 13.9996099472 0 0 0 2.48440003395 4 0 0 0 0 0 0 1357 -157 -152 2.16000008583 0
37 Rb [Kr] 5s^1 -1.98371100426 -2.5068230629 0 0 0 0 0 0 0.523111999035 0 0 0 2.48000001907 2.16000008583 2.34999990463 0.889999985695 0.819999992847 85.4677963257 4.17713022232 0.485920011997 2.33152508736 1.84560501575 47.2999992371 9 2.09999990463 0.600000023842 14.6499996185 1 0.800000011921 4.09999990463 409 39 688 1.52999997139 2.48000001907
38 Sr [Kr] 5s^2 -3.58627200127 -3.58627200127 0 0 0 0 0 0 0 0 0 0 2.15000009537 1.90999996662 2 0.990000009537 0.949999988079 87.6200027466 5.69490003586 0.0480000004172 2.87144994736 2.8234500885 27.6000003815 15 2.40000009537 0.839999973774 10.4799995422 1 1.12999999523 3.21000003815 556 770 1380 2.59999990463 2.15000009537
39 Y [Kr] 4d^1 5s^2 -3.92363905907 -4.24293804169 0 0 -2.67733001709 -3.17170596123 0 0 0.319299012423 0 0.494376987219 0 1.77999997139 1.62000000477 1.79999995232 1.11000001431 1.22000002861 88.9058532715 6.21710014343 0.307000011206 3.26204991341 2.95504999161 22.7000007629 25 3.20000004768 1.21000003815 7.34000015259 3 1.40999996662 2.94000005722 622 1500 2930 4.5 1.77999997139
40 Zr [Kr] 4d^2 5s^2 -4.08859395981 -4.66182994843 0 0 -3.4683380127 -4.53088903427 0 0 0.573234975338 0 1.06255102158 0 1.60000002384 1.45000004768 1.35000002384 1.22000002861 1.33000004292 91.2239990234 6.63390016556 0.425999999046 3.52994990349 3.10395002365 17.8999996185 49 3.45000004768 1.40999996662 5.80999994278 3 1.70000004768 2.82500004768 666 1850 3580 6.48999977112 1.59000003338
41 Nb [Kr] 4d^4 5s^1 -2.66176509857 -4.37703514099 0 0 -1.69880795479 -4.02105617523 0 0 1.71527099609 0 2.32224798203 0 1.46000003815 1.34000003338 1.42999994755 1.23000001907 1.60000002384 92.9063796997 6.75885009766 0.893000006676 3.82592511177 2.93292498589 15.6999998093 53 4.05000019073 1.63999998569 4.88999986649 3 2.02999997139 2.75999999046 670 2420 4900 8.55000019073 1.42999994755
42 Mo [Kr] 4d^5 5s^1 -2.60554599762 -4.50549983978 0 0 -1.99671804905 -4.9208278656 0 0 1.89995396137 0 2.92410993576 0 1.38999998569 1.29999995232 1.45000004768 1.29999995232 2.16000008583 95.9400024414 7.09243011475 0.748000025749 3.92021489143 3.17221498489 12.8000001907 56 4.65000009537 1.76999998093 4.44999980927 3 1.94000005722 2.72000002861 691 2610 5560 10.1999998093 1.36000001431
43 Tc [Kr] 4d^5 5s^2 -4.33649015427 -5.45591306686 0 0 -5.44298696518 -8.43869113922 0 0 1.11942303181 0 2.99570298195 0 1.36000001431 1.26999998093 1.35000002384 1.36000001431 1.89999997616 98 7.28000020981 0.550000011921 3.91499996185 3.36500000954 11.3999996185 59 5.30000019073 1.80999994278 4.21000003815 3 2.18000006676 2.65000009537 708 2140 4600 11.5 1.35000002384
44 Ru [Kr] 4d^7 5s^1 -3.3640089035 -4.5916519165 0 0 -4.5087928772 -6.40809392929 0 0 1.22764205933 0 1.89930105209 0 1.34000003338 1.25 1.29999995232 1.41999995708 2.20000004768 101.069999695 7.36049985886 1.04999995232 4.20524978638 3.15525007248 9.60000038147 62 5.40000009537 1.83000004292 4.05999994278 3 1.97000002861 2.60500001907 717 2300 3900 12.1999998093 1.33000004292
45 Rh [Kr] 4d^8 5s^1 -3.57614898682 -4.58533906937 0 0 -5.68563222885 -7.03055477142 0 0 1.00918900967 0 1.34492301941 0 1.34000003338 1.25 1.35000002384 1.42999994755 2.27999997139 102.905502319 7.45889997482 1.13699996471 4.29794979095 3.16094994545 8.60000038147 65 5.40000009537 1.75999999046 4.09999990463 3 1.99000000954 2.51999998093 726 1970 3730 12.3999996185 1.34000003338
46 Pd [Kr] 4d^10 0 0 0 0 -4.37480401993 -4.37480401993 0 0 0 0 0 0 1.37000000477 1.27999997139 1.39999997616 1.35000002384 2.20000004768 106.419998169 8.33689975739 0.561999976635 4.44945001602 3.88744997978 4.80000019073 69 5.44999980927 1.66999995708 4.28999996185 3 2.07999992371 2.45000004768 811 1550 3125 12 1.37999999523
47 Ag [Kr] 4d^10 5s^1 -3.88622307777 -4.55423593521 0 0 -8.00028800964 -8.16238594055 0 0 0.668012976646 0 0.162098005414 0 1.44000005722 1.34000003338 1.60000002384 1.41999995708 1.92999994755 107.868202209 7.5763001442 1.30200004578 4.43914985657 3.13715004921 7.19999980927 71 4.34999990463 1.36000001431 4.71999979019 3 1.07000005245 2.375 737 961 2210 10.5 1.44000005722
48 Cd [Kr] 4d^10 5s^2 -5.55733013153 -5.55733013153 0 0 -12.8037796021 -12.8037796021 0 0 0 0 0 0 1.71000003815 1.40999996662 1.54999995232 1.46000003815 1.69000005722 112.411003113 8.99380016327 0 0 0 7.19999980927 75 4.05000019073 1.24000000954 5.53000020981 3 1.39999997616 2.21499991417 874 321 765 8.64999961853 1.49000000954
49 In [Kr] 4d^10 5s^2 5p^1 -7.60653877258 -8.10170459747 -2.45993804932 -2.97785210609 -19.7949333191 -19.8675327301 0 0 0.495166003704 0.517915010452 0.0725999996066 0 1.65999996662 1.44000005722 1.54999995232 1.49000000954 1.77999997139 114.819999695 5.78635978699 0.300000011921 3.04317998886 2.74318003654 10.1999998093 79 3.90000009537 1.16999995708 6.28000020981 2 1.62999999523 2.04999995232 565 156 2000 7.30999994278 1.36000001431
50 Sn [Kr] 4d^10 5s^2 5p^2 -9.38151073456 -10.4190816879 -3.26955890656 -4.30750989914 -27.1271266937 -27.2984752655 0 0 1.03757095337 1.03795194626 0.171350002289 0 1.62000000477 1.40999996662 1.45000004768 1.72000002861 1.96000003815 118.709999084 7.3439002037 1.11199998856 4.22795009613 3.11595010757 7.69999980927 83 4.15000009537 1.24000000954 6.42999982834 2 1.87999999523 1.87999999523 715 232 2270 7.30000019073 1.50999999046
51 Sb [Kr] 4d^10 5s^2 5p^3 -11.0514202118 -12.6570825577 -4.01308298111 -5.58538484573 -34.9233016968 -35.2113609314 0 0 1.60566294193 1.57230198383 0.28806000948 0 1.59000003338 1.39999997616 1.45000004768 1.82000005245 2.04999995232 121.757003784 8.60840034485 1.04600000381 4.82719993591 3.7811999321 6.59999990463 88 4.40000009537 1.25999999046 6.59999990463 2 2.1400001049 1.76499998569 840 631 1380 6.67999982834 1.45000004768
52 Te [Kr] 4d^10 5s^2 5p^4 -13.5409374237 -14.6196241379 -5.55460882187 -6.59849214554 -43.579246521 -43.7895622253 0 0 1.07868695259 1.04388403893 0.210317000747 0 1.41999995708 1.36000001431 1.39999997616 2.00999999046 2.09999990463 126.904502869 9.00959968567 1.97080004215 5.49020004272 3.51939988136 5.5 92 0 0 0 0 2.38000011444 1.66999995708 876 450 1390 6.23999977112 1.42999994755
53 I [Kr] 4d^10 5s^2 5p^5 -15.9358386993 -16.4778900146 -7.0117521286 -7.53108119965 -52.6669044495 -52.7800750732 0 0 0.542051017284 0.519330024719 0.113172002137 0 1.32000005245 1.33000004292 1.13999998569 2.21000003815 2.66000008583 127.599998474 10.451259613 3.05903792381 6.75514888763 3.69611096382 5.34999990463 97 0 0 0 0 2.75999999046 1.58500003815 1015 114 183 4.94000005722 1.33000004292
54 Xe [Kr] 4d^10 5s^2 5p^6 -18.28840065 -18.28840065 -8.43104362488 -8.43104362488 -62.2233848572 -62.2233848572 0 0 0 0 0 0 1.24000000954 1.30999994278 0 2.40000009537 0 131.289993286 12.1297998428 0 0 0 4.04400014877 5 0 0 0 0 0 0 1177 -112 -108 3.5 0
55 Cs [Xe] 6s^1 -1.85930097103 -2.30085992813 0 0 0 0 0 0 0.441558986902 0 0 0 2.67000007629 2.34999990463 2.59999990463 0.860000014305 0.790000021458 132.905395508 3.8938999176 0.471626013517 2.18276309967 1.71113705635 59.5999984741 8 1.95000004768 0.550000011921 16.8600006104 1 0.769999980927 4.30999994278 382 29 690 1.87000000477 2.65000009537
56 Ba [Xe] 6s^2 -3.23725891113 -3.23725891113 0 0 0 0 0 0 0 0 0 0 2.22000002861 1.98000001907 2.15000009537 0.97000002861 0.889999985695 137.32699585 5.21169996262 0.15000000596 2.68085002899 2.53084993362 39.7000007629 14 2.31999993324 0.810000002384 11.3199996948 1 1.08000004292 3.40199995041 509 714 1640 3.5 2.17000007629
57 La [Xe] 5d^1 6s^2 -3.46216106415 -3.71408390999 0 0 -3.59655809402 -4.04013109207 0 0 0.251922994852 0 0.443572998047 0 1.37999999523 1.25 1.95000004768 1.08000004292 1.10000002384 138.905502319 5.57700014114 0.5 3.03850007057 2.53850007057 31.1000003815 33 3.17000007629 1.17999994755 7.98000001907 4 1.35000002384 3.07999992371 544 920 3470 6.17000007629 1.87000000477
58 Ce [Xe] 4f^1 5d^1 6s^2 -3.48648810387 -3.77544593811 0 0 -3.50232505798 -4.07721996307 -8.71951198578 -9.52858924866 0.288958013058 0 0.5748950243 0.80907702446 1.80999994278 1.64999997616 1.85000002384 1.08000004292 1.12000000477 140.115005493 5.53870010376 0 0 0 29.6000003815 32 3.18000006676 1.19000005722 7.76000022888 4 1.10000002384 4.5 534 795 3470 6.78000020981 1.83000004292
59 Pr [Xe] 4f^3 6s^2 -3.32542395592 -3.43592905998 0 0 0 0 -3.07741904259 -4.93767213821 0.110504999757 0 0 1.86025297642 1.82000005245 1.64999997616 1.85000002384 1.07000005245 1.12999999523 140.907699585 5.46400022507 0 0 0 28.2000007629 31 3.19000005722 1.20000004768 7.55999994278 4 1.10000002384 4.48000001907 529 935 3130 6.76999998093 1.32000005245
60 Nd [Xe] 4f^4 6s^2 -3.3477640152 -3.48243308067 0 0 0 0 -3.26256489754 -5.8286819458 0.134669005871 0 0 2.56611704826 1.82000005245 1.63999998569 1.85000002384 1.07000005245 1.13999998569 144.240005493 5.52500009537 0 0 0 31.3999996185 30 3.19000005722 1.20000004768 7.51000022888 4 1.20000004768 3.99000000954 536 1020 3030 7 1.80999994278
61 Pm [Xe] 4f^5 6s^2 -3.36942410469 -3.52591705322 0 0 0 0 -3.31339597702 -6.61204385757 0.156492993236 0 0 3.29864811897 0 1.62999999523 1.83000004292 1.07000005245 1.12999999523 145 5.57999992371 0 0 0 30.1000003815 29 3.19000005722 1.21000003815 7.42999982834 4 1.14999997616 3.99000000954 542 1030 2730 0 0
62 Sm [Xe] 4f^6 6s^2 -3.39062190056 -3.56727790833 0 0 0 0 -3.25206208229 -7.30571699142 0.176655992866 0 0 4.05365514755 1.80999994278 1.62000000477 1.85000002384 1.07000005245 1.16999995708 150.36000061 5.64359998703 0 0 0 28.7999992371 28 3.20000004768 1.21000003815 7.36999988556 4 1.20000004768 4.13999986649 549 1070 1900 7.53999996185 1.78999996185
63 Eu [Xe] 4f^7 6s^2 -3.41143894196 -3.60700702667 0 0 0 0 -3.09404492378 -7.92224502563 0.19556799531 0 0 4.82819986343 1.99000000954 1.85000002384 1.85000002384 1.00999999046 1.20000004768 151.964996338 5.67040014267 0 0 0 27.7000007629 18 3.20000004768 1.21000003815 7.36000013351 4 1.14999997616 3.94000005722 553 826 1440 5.26000022888 1.99000000954
64 Gd [Xe] 4f^7 5d^1 6s^2 -3.63538908958 -4.09602308273 0 0 -2.77934503555 -3.90807390213 -9.71781730652 -15.1763153076 0.460635006428 0 1.12872898579 5.4584980011 1.79999995232 1.61000001431 1.79999995232 1.11000001431 1.20000004768 157.25 6.15010023117 0 0 0 23.5 27 3.20000004768 1.21000003815 7.34000015259 4 1.10000002384 3.91000008583 598 1310 3000 7.88999986649 1.78999996185
65 Tb [Xe] 4f^9 6s^2 -3.51995801926 -3.64001488686 0 0 0 0 -4.81720685959 -8.42584705353 0.12005700171 0 0 3.60863995552 1.79999995232 1.59000003338 1.75 1.10000002384 1.20000004768 158.925292969 5.86380004883 0 0 0 25.5 26 3.21000003815 1.22000002861 7.19999980927 4 1.20000004768 3.8900001049 570 1360 2800 8.27000045776 1.75999999046
66 Dy [Xe] 4f^10 6s^2 -3.56613588333 -3.65664100647 0 0 0 0 -5.53866291046 -8.47798442841 0.0905049964786 0 0 2.93932104111 1.79999995232 1.59000003338 1.75 1.10000002384 1.22000002861 162.5 5.9388999939 0 0 0 24.5 24 3.21000003815 1.22000002861 7.11999988556 4 1.14999997616 3.67000007629 578 1410 2600 8.53999996185 1.75
67 Ho [Xe] 4f^11 6s^2 -3.60931992531 -3.67370200157 0 0 0 0 -6.18828105927 -8.42840480804 0.0643820017576 0 0 2.2401239872 1.78999996185 1.58000004292 1.75 1.10000002384 1.23000001907 164.930297852 6.02150011063 0 0 0 23.6000003815 23 3.22000002861 1.22000002861 7.05999994278 4 1.20000004768 3.65000009537 586 1460 2600 8.80000019073 1.74000000954
68 Er [Xe] 4f^12 6s^2 -3.65030002594 -3.69122600555 0 0 0 0 -6.77591085434 -8.29123210907 0.0409259982407 0 0 1.51532101631 1.77999997139 1.57000005245 1.75 1.11000001431 1.24000000954 167.259994507 6.10769987106 0 0 0 22.7000007629 22 3.22000002861 1.23000001907 6.98000001907 4 1.20000004768 3.63000011444 595 1500 2900 9.05000019073 1.73000001907
69 Tm [Xe] 4f^13 6s^2 -3.68964791298 -3.70921301842 0 0 0 0 -7.30903577805 -8.07688808441 0.0195649992675 0 0 0.767850995064 1.76999998093 1.55999994278 1.75 1.11000001431 1.25 168.934204102 6.18430995941 0 0 0 21.7999992371 21 3.22000002861 1.23000001907 6.90000009537 4 1.20000004768 3.59999990463 601 1550 1730 9.32999992371 0
70 Yb [Xe] 4f^14 6s^2 -3.72766208649 -3.72766208649 0 0 0 0 -7.7935628891 -7.7935628891 0 0 0 0 1.94000005722 1.70000004768 1.75999999046 1.05999994278 1.10000002384 173.039993286 6.25415992737 0 0 0 21 17 3.22000002861 1.23000001907 6.86000013351 4 1.10000002384 3.58999991417 610 824 1430 6.98000001907 1.94000005722
71 Lu [Xe] 4f^14 5d^1 6s^2 -4.03341007233 -4.36987876892 0 0 -2.55044293404 -3.02909088135 -15.3839378357 -15.4542789459 0.336468994617 0 0.478648990393 0.0703409984708 1.75 1.55999994278 1.75 1.13999998569 1.26999998093 174.966995239 5.42589998245 0 0 0 21.8999996185 20 3.22000002861 1.24000000954 6.80999994278 4 1.20000004768 3.36999988556 530 1650 3330 9.84000015259 1.72000002861
72 Hf [Xe] 4f^14 5d^2 6s^2 -4.17926311493 -4.78686618805 0 0 -3.31554603577 -4.32511615753 -23.5275211334 -23.6885585785 0.607603013515 0 1.00957000256 0.161036998034 1.66999995708 1.44000005722 1.54999995232 1.23000001907 1.29999995232 178.490005493 6.82506990433 0 3.41253495216 3.41253495216 16.2000007629 50 3.59999990463 1.45000004768 5.65000009537 3 1.73000001907 2.91000008583 680 2000 5400 13.1000003815 1.55999994278
73 Ta [Xe] 4f^14 5d^3 6s^2 -4.26908779144 -5.10151195526 0 0 -4.01330089569 -5.57896280289 -32.3138923645 -32.5788192749 0.832423985004 0 1.56566202641 0.264930009842 1.49000000954 1.34000003338 1.45000004768 1.33000004292 1.5 180.947906494 7.54960012436 0.321999996901 3.93580007553 3.61380004883 13.1000003815 52 4.05000019073 1.62999999523 4.88999986649 3 1.94000005722 2.78999996185 767 3000 5430 16.6000003815 1.42999994755
74 W [Xe] 4f^14 5d^4 6s^2 -4.33205509186 -5.35569286346 0 0 -4.67736816406 -6.81583023071 -41.7318115234 -42.1114082336 1.02363801003 0 2.13846206665 0.379599004984 1.40999996662 1.29999995232 1.35000002384 1.39999997616 2.3599998951 183.850006104 7.8639998436 0.814999997616 4.33949995041 3.52449989319 11.1000003815 55 4.80000019073 1.80999994278 4.5 3 1.78999996185 2.7349998951 776 3410 5930 19.2999992371 1.37000000477
75 Re [Xe] 4f^14 5d^5 6s^2 -4.38000106812 -5.56968402863 0 0 -5.32244110107 -8.04720020294 -51.7570610046 -52.2610168457 1.18968200684 0 2.72475910187 0.503955006599 1.37000000477 1.27999997139 1.35000002384 1.46000003815 1.89999997616 186.207000732 7.83349990845 0.15000000596 3.99175000191 3.84174990654 9.69999980927 58 5.19999980927 1.85000002384 4.28000020981 3 2.05999994278 2.68000006676 766 3180 5630 21 1.37000000477
76 Os [Xe] 4f^14 5d^6 6s^2 -4.72256612778 -5.59518098831 0 0 -6.78372001648 -8.97532653809 -62.7424125671 -63.1699867249 0.872614979744 0 2.19160604477 0.427572995424 1.35000002384 1.25999999046 1.29999995232 1.51999998093 2.20000004768 190.199996948 8.43819999695 1.10000002384 4.76910018921 3.66910004616 8.5 63 5.40000009537 1.85000002384 4.15000009537 3 1.85000002384 2.65000009537 850 3000 5500 22.3999996185 1.34000003338
77 Ir [Xe] 4f^14 5d^7 6s^2 -4.99451589584 -5.6008682251 0 0 -8.1960735321 -9.84783267975 -74.2423553467 -74.5795898438 0.606351971626 0 1.65175902843 0.337231010199 1.36000001431 1.26999998093 1.35000002384 1.54999995232 2.20000004768 192.220001221 8.96700000763 1.5637999773 5.26539993286 3.70160007477 7.59999990463 66 5.55000019073 1.83000004292 4.17000007629 3 1.87000000477 2.62800002098 880 2450 4500 22.5 1.36000001431
78 Pt [Xe] 4f^14 5d^9 6s^1 -3.91449594498 -4.7045249939 0 0 -7.01651382446 -7.72537088394 -82.539932251 -82.6585998535 0.790028989315 0 0.708856999874 0.118669003248 1.38999998569 1.29999995232 1.35000002384 1.44000005722 2.27999997139 195.080001831 8.95870018005 2.12800002098 5.54335021973 3.41534996033 6.5 68 5.65000009537 1.77999997139 4.36000013351 3 1.90999996662 2.70000004768 870 1770 3825 21.3999996185 1.38999998569
79 Au [Xe] 4f^14 5d^10 6s^1 -4.05803585052 -4.67195177078 0 0 -8.16703891754 -8.34225273132 -94.8371200562 -94.8449249268 0.613915979862 0 0.175213992596 0.00780999986455 1.46000003815 1.34000003338 1.35000002384 1.41999995708 2.53999996185 196.966506958 9.22550010681 2.30862998962 5.76706504822 3.45843505859 5.80000019073 70 5.15000009537 1.57000005245 4.69999980927 3 1.19000005722 2.66000008583 896 1063 2970 19.2999992371 1.44000005722
80 Hg [Xe] 4f^14 5d^10 6s^2 -5.58206510544 -5.58206510544 0 0 -12.314573288 -12.314573288 -111.84677124 -111.84677124 0 0 0 0 1.60000002384 1.49000000954 1.5 1.44000005722 2 200.589996338 10.4375 0 0 0 5.69999980927 74 4.19999980927 1.24000000954 5.82999992371 3 1.49000000954 2.41000008583 1013 -39 357 13.529999733 1.5
81 Tl [Xe] 4f^14 5d^10 6s^2 6p^1 -7.48411512375 -7.93865394592 -2.47234606743 -2.96057295799 -18.2774353027 -18.3540897369 -131.542770386 -131.550552368 0.454539000988 0.488227009773 0.0766550004482 0.007782000117 1.71000003815 1.48000001907 1.89999997616 1.44000005722 2.03999996185 204.383300781 6.10820007324 0.20000000298 3.15409994125 2.95409989357 7.59999990463 78 3.90000009537 1.12000000477 6.67000007629 2 1.69000005722 2.2349998951 596 303 1460 11.8500003815 1.70000004768
82 Pb [Xe] 4f^14 5d^10 6s^2 6p^2 -9.11970996857 -10.0580949783 -3.25124502182 -4.21439313889 -24.3539848328 -24.5292263031 -152.050445557 -152.074005127 0.938385009766 0.963147997856 0.1752409935 0.0235649999231 1.75 1.47000002861 1.79999995232 1.54999995232 2.32999992371 207.199996948 7.416659832 0.363999992609 3.89033007622 3.5263299942 6.80000019073 82 4.09999990463 1.14999997616 6.94000005722 2 1.91999995708 2.08999991417 722 327 1740 11.3999996185 1.75
83 Bi [Xe] 4f^14 5d^10 6s^2 6p^3 -10.642950058 -12.0797119141 -3.96042895317 -5.40200710297 -30.6616420746 -30.9494838715 -173.45123291 -173.497817993 1.43676197529 1.44157803059 0.287842005491 0.0465859994292 1.70000004768 1.46000003815 1.60000002384 1.66999995708 2.01999998093 208.980392456 7.28560018539 0.945999979973 4.11579990387 3.16980004311 7.40000009537 87 4.15000009537 1.15999996662 7.19999980927 2 2.1400001049 1.99699997902 710 271 1560 9.80000019073 1.54999995232
84 Po [Xe] 4f^14 5d^10 6s^2 6p^4 -12.8676176071 -13.8249969482 -5.3762922287 -6.3245549202 -37.5555152893 -37.7610702515 -196.00668335 -196.045181274 0.957378983498 0.948262989521 0.205555006862 0.0385040007532 1.66999995708 1.52999997139 1.89999997616 1.75999999046 2 209 8.4167098999 1.89999997616 5.15835523605 3.25835490227 6.80000019073 91 0 0 0 2 2.40000009537 1.89999997616 818 254 962 9.39999961853 1.66999995708
85 At [Xe] 4f^14 5d^10 6s^2 6p^5 -14.9871959686 -15.4649734497 -6.70107889175 -7.16884279251 -44.6603012085 -44.7689285278 -219.392044067 -219.414794922 0.477777987719 0.467763990164 0.108627997339 0.0227489992976 1.45000004768 1.47000002861 0 1.89999997616 2.20000004768 210 0 2.79999995232 0 0 6 96 0 0 0 0 2.6400001049 1.83000004292 0 302 335 0 0
86 Rn [Xe] 4f^14 5d^10 6s^2 6p^6 -17.0498466492 -17.0498466492 -7.9778380394 -7.9778380394 -52.0099372864 -52.0099372864 -243.632324219 -243.632324219 0 0 0 0 1.34000003338 0 0 2.05999994278 0 213.035903931 10.7484998703 0 0 0 5.30000019073 6 0 0 0 0 0 0 1043 -71 -62 4.40000009537 0
87 Fr [Rn] 7s^1 -1.81412994862 -2.22246408463 0 0 0 0 0 0 0.408333986998 0 0 0 2.70000004768 0 0 0.860000014305 0.699999988079 222 4.07270002365 0.460000008345 2.2663500309 1.80634999275 48.7000007629 7 0 0 0 1 0.699999988079 4.36999988556 0 27 680 0 0
88 Ra [Rn] 7s^2 -3.09480690956 -3.09480690956 0 0 0 0 0 0 0 0 0 0 2.32999992371 0 2.15000009537 0.97000002861 0.899999976158 223 5.27839994431 0 0 0 38.2999992371 13 0 0 0 1 0.899999976158 3.52999997139 516 700 1530 5 0
89 Ac [Rn] 6d^1 7s^2 -3.31301498413 -3.55508804321 0 0 -3.52910089493 -3.93370699883 0 0 0.242072999477 0 0.40460601449 0 1.87999999523 0 1.92999994755 1 1.10000002384 226.025405884 5.17000007629 0 0 0 32.0999984741 48 0 0 0 5 1.10000002384 3.11999988556 670 1050 3200 0 0
90 Th [Rn] 6d^2 7s^2 -3.44999694824 -3.8928360939 0 0 -4.23401212692 -5.06126594543 0 0 0.442838013172 0 0.827253997326 0 1.79999995232 1.64999997616 1.79999995232 1.11000001431 1.29999995232 227 6.30670022964 0 0 0 32.0999984741 47 3.29999995232 1.27999997139 7.32000017166 5 1.29999995232 4.98000001907 0 1700 4200 11.6999998093 1.79999995232
91 Pa [Rn] 5f^2 6d^1 7s^2 -3.3474919796 -3.67013788223 0 0 -3.47367095947 -4.18247413635 -7.91644906998 -9.13347911835 0.322645992041 0 0.708802998066 1.21703004837 1.61000001431 0 1.79999995232 1.13999998569 1.5 232.038101196 5.88999986649 0 0 0 25.3999996185 46 0 0 0 5 1.5 4.96000003815 0 1230 0 15.3999996185 1.61000001431
92 U [Rn] 5f^3 6d^1 7s^2 -3.36341094971 -3.71634292603 0 0 -3.41660904884 -4.24772691727 -8.92389678955 -10.7035226822 0.352932006121 0 0.831117987633 1.77962601185 1.37999999523 1.41999995708 1.75 1.22000002861 1.37999999523 238.028900146 6.19404983521 0 0 0 24.8999996185 45 3.90000009537 1.50999999046 5.57000017166 5 1.70000004768 4.71999979019 0 1130 3820 18.8999996185 1.38999998569
\.
--
-- Data for TOC entry 6 (OID 169318)
-- Name: lsd_data; Type: TABLE DATA; Schema: public; Owner: sysdba
--
COPY lsd_data (num, name, config, esup, esdown, epup, epdown, edup, eddown, efup, efdown, des, dep, ded, def) FROM stdin;
1 H 1s^1 -2.72590208054 -7.31918621063 0 0 0 0 0 0 4.5932841301 0 0 0
2 He 1s^2 -15.5220632553 -15.5220632553 0 0 0 0 0 0 0 0 0 0
3 Li [He] 2s^1 -2.09133195877 -3.16482210159 0 0 0 0 0 0 1.07349002361 0 0 0
4 Be [He] 2s^2 -5.59858179092 -5.59858179092 0 0 0 0 0 0 0 0 0 0
5 B [He] 2s^2 2p^1 -8.67020511627 -9.8081035614 -3.07989501953 -4.10492086411 0 0 0 0 1.13789904118 1.02502596378 0 0
6 C [He] 2s^2 2p^2 -11.8387546539 -14.4567642212 -3.79013991356 -6.19214487076 0 0 0 0 2.61800909042 2.4020049572 0 0
7 N [He] 2s^2 2p^3 -15.2752275467 -19.6128883362 -4.37300777435 -8.40418624878 0 0 0 0 4.33765983582 4.03117799759 0 0
8 O [He] 2s^2 2p^4 -21.8136920929 -24.9135055542 -7.41099786758 -10.3711633682 0 0 0 0 3.09981393814 2.9601650238 0 0
9 F [He] 2s^2 2p^5 -28.684135437 -30.3153495789 -10.4478435516 -12.0315752029 0 0 0 0 1.63121497631 1.58373105526 0 0
10 Ne [He] 2s^2 2p^6 -35.9954833984 -35.9954833984 -13.5522022247 -13.5522022247 0 0 0 0 0 0 0 0
11 Na [Ne] 3s^1 -2.21879005432 -3.0804669857 0 0 0 0 0 0 0.861675977707 0 0 0
12 Mg [Ne] 3s^2 -4.77361392975 -4.77361392975 0 0 0 0 0 0 0 0 0 0
13 Al [Ne] 3s^2 3p^1 -7.39970493317 -8.06213855743 -2.41754198074 -3.02718710899 0 0 0 0 0.662433981895 0.609643995762 0 0
14 Si [Ne] 3s^2 3p^2 -9.83958816528 -11.3410043716 -3.29029393196 -4.63184309006 0 0 0 0 1.50141596794 1.34154903889 0 0
15 P [Ne] 3s^2 3p^3 -12.2498102188 -14.7022380829 -4.12233686447 -6.2961192131 0 0 0 0 2.4524269104 2.17378306389 0 0
16 S [Ne] 3s^2 3p^4 -16.1379108429 -17.8551940918 -6.21195411682 -7.73644590378 0 0 0 0 1.71728396416 1.52449095249 0 0
17 Cl [Ne] 3s^2 3p^5 -20.0472106934 -20.9383296967 -8.28943634033 -9.08311080933 0 0 0 0 0.891119003296 0.793675005436 0 0
18 Ar [Ne] 3s^2 3p^6 -24.0381145477 -24.0381145477 -10.4037351608 -10.4037351608 0 0 0 0 0 0 0 0
19 K [Ar] 4s^1 -2.02398395538 -2.61776399612 0 0 0 0 0 0 0.593779981136 0 0 0
20 Ca [Ar] 4s^2 -3.84799098969 -3.84799098969 0 0 0 0 0 0 0 0 0 0
21 Sc [Ar] 3d^1 4s^2 -4.1057100296 -4.38000106812 0 0 -3.19108104706 -3.84053492546 0 0 0.274291008711 0 0.649453997612 0
22 Ti [Ar] 3d^2 4s^2 -4.26193094254 -4.75584506989 0 0 -3.74589395523 -5.17106389999 0 0 0.493914008141 0 1.42516994476 0
23 V [Ar] 3d^3 4s^2 -4.3844370842 -5.06894016266 0 0 -4.09229516983 -6.38003921509 0 0 0.684503018856 0 2.28774404526 0
24 Cr [Ar] 3d^5 4s^1 -2.56189894676 -4.53230381012 0 0 -0.307924002409 -3.98274207115 0 0 1.97040498257 0 3.67481803894 0
25 Mn [Ar] 3d^5 4s^2 -4.5876789093 -5.60451412201 0 0 -4.3716468811 -8.58021736145 0 0 1.01683604717 0 4.20857000351 0
26 Fe [Ar] 3d^6 4s^2 -4.96915483475 -5.71406698227 0 0 -5.82084512711 -9.35538768768 0 0 0.744912028313 0 3.53454303741 0
27 Co [Ar] 3d^7 4s^2 -5.28586912155 -5.80631399155 0 0 -7.16838121414 -9.92454242706 0 0 0.520444989204 0 2.7561609745 0
28 Ni [Ar] 3d^8 4s^2 -5.56535720825 -5.89268302917 0 0 -8.44614601135 -10.3455018997 0 0 0.327325999737 0 1.89935600758 0
29 Cu [Ar] 3d^10 4s^1 -4.18797111511 -5.00725078583 0 0 -5.36361217499 -5.50960111618 0 0 0.819280982018 0 0.145989000797 0
30 Zn [Ar] 3d^10 4s^2 -6.06065893173 -6.06065893173 0 0 -10.8558254242 -10.8558254242 0 0 0 0 0 0
31 Ga [Ar] 3d^10 4s^2 4p^1 -8.56250190735 -9.1530714035 -2.4025220871 -2.99869608879 -19.9347457886 -20.0011959076 0 0 0.590569019318 0.596175014973 0.0664499998093 0
32 Ge [Ar] 3d^10 4s^2 4p^2 -10.7624616623 -12.0428676605 -3.27875590324 -4.50936412811 -30.1303119659 -30.2976341248 0 0 1.28040504456 1.23060798645 0.167322993279 0
33 As [Ar] 3d^10 4s^2 4p^3 -12.8657951355 -14.8904323578 -4.09041786194 -5.99551486969 -41.4961891174 -41.7899093628 0 0 2.02463698387 1.90509700775 0.293720006943 0
34 Se [Ar] 3d^10 4s^2 4p^4 -16.0815029144 -17.4628334045 -5.92803096771 -7.21396017075 -54.5032081604 -54.7263145447 0 0 1.38133203983 1.28592896461 0.223105996847 0
35 Br [Ar] 3d^10 4s^2 4p^5 -19.2149219513 -19.9169483185 -7.68743801117 -8.33602237701 -68.5435562134 -68.6673126221 0 0 0.702027022839 0.648584008217 0.123756997287 0
36 Kr [Ar] 3d^10 4s^2 4p^6 -22.3289661407 -22.3289661407 -9.42439556122 -9.42439556122 -83.6508102417 -83.6508102417 0 0 0 0 0 0
37 Rb [Kr] 5s^1 -1.98371100426 -2.5068230629 0 0 0 0 0 0 0.523111999035 0 0 0
38 Sr [Kr] 5s^2 -3.58627200127 -3.58627200127 0 0 0 0 0 0 0 0 0 0
39 Y [Kr] 4d^1 5s^2 -3.92363905907 -4.24293804169 0 0 -2.67733001709 -3.17170596123 0 0 0.319299012423 0 0.494376987219 0
40 Zr [Kr] 4d^2 5s^2 -4.08859395981 -4.66182994843 0 0 -3.4683380127 -4.53088903427 0 0 0.573234975338 0 1.06255102158 0
41 Nb [Kr] 4d^4 5s^1 -2.66176509857 -4.37703514099 0 0 -1.69880795479 -4.02105617523 0 0 1.71527099609 0 2.32224798203 0
42 Mo [Kr] 4d^5 5s^1 -2.60554599762 -4.50549983978 0 0 -1.99671804905 -4.9208278656 0 0 1.89995396137 0 2.92410993576 0
43 Tc [Kr] 4d^5 5s^2 -4.33649015427 -5.45591306686 0 0 -5.44298696518 -8.43869113922 0 0 1.11942303181 0 2.99570298195 0
44 Ru [Kr] 4d^7 5s^1 -3.3640089035 -4.5916519165 0 0 -4.5087928772 -6.40809392929 0 0 1.22764205933 0 1.89930105209 0
45 Rh [Kr] 4d^8 5s^1 -3.57614898682 -4.58533906937 0 0 -5.68563222885 -7.03055477142 0 0 1.00918900967 0 1.34492301941 0
46 Pd [Kr] 4d^10 0 0 0 0 -4.37480401993 -4.37480401993 0 0 0 0 0 0
47 Ag [Kr] 4d^10 5s^1 -3.88622307777 -4.55423593521 0 0 -8.00028800964 -8.16238594055 0 0 0.668012976646 0 0.162098005414 0
48 Cd [Kr] 4d^10 5s^2 -5.55733013153 -5.55733013153 0 0 -12.8037796021 -12.8037796021 0 0 0 0 0 0
49 In [Kr] 4d^10 5s^2 5p^1 -7.60653877258 -8.10170459747 -2.45993804932 -2.97785210609 -19.7949333191 -19.8675327301 0 0 0.495166003704 0.517915010452 0.0725999996066 0
50 Sn [Kr] 4d^10 5s^2 5p^2 -9.38151073456 -10.4190816879 -3.26955890656 -4.30750989914 -27.1271266937 -27.2984752655 0 0 1.03757095337 1.03795194626 0.171350002289 0
51 Sb [Kr] 4d^10 5s^2 5p^3 -11.0514202118 -12.6570825577 -4.01308298111 -5.58538484573 -34.9233016968 -35.2113609314 0 0 1.60566294193 1.57230198383 0.28806000948 0
52 Te [Kr] 4d^10 5s^2 5p^4 -13.5409374237 -14.6196241379 -5.55460882187 -6.59849214554 -43.579246521 -43.7895622253 0 0 1.07868695259 1.04388403893 0.210317000747 0
53 I [Kr] 4d^10 5s^2 5p^5 -15.9358386993 -16.4778900146 -7.0117521286 -7.53108119965 -52.6669044495 -52.7800750732 0 0 0.542051017284 0.519330024719 0.113172002137 0
54 Xe [Kr] 4d^10 5s^2 5p^6 -18.28840065 -18.28840065 -8.43104362488 -8.43104362488 -62.2233848572 -62.2233848572 0 0 0 0 0 0
55 Cs [Xe] 6s^1 -1.85930097103 -2.30085992813 0 0 0 0 0 0 0.441558986902 0 0 0
56 Ba [Xe] 6s^2 -3.23725891113 -3.23725891113 0 0 0 0 0 0 0 0 0 0
57 La [Xe] 5d^1 6s^2 -3.46216106415 -3.71408390999 0 0 -3.59655809402 -4.04013109207 0 0 0.251922994852 0 0.443572998047 0
58 Ce [Xe] 4f^1 5d^1 6s^2 -3.48648810387 -3.77544593811 0 0 -3.50232505798 -4.07721996307 -8.71951198578 -9.52858924866 0.288958013058 0 0.5748950243 0.80907702446
59 Pr [Xe] 4f^3 6s^2 -3.32542395592 -3.43592905998 0 0 0 0 -3.07741904259 -4.93767213821 0.110504999757 0 0 1.86025297642
60 Nd [Xe] 4f^4 6s^2 -3.3477640152 -3.48243308067 0 0 0 0 -3.26256489754 -5.8286819458 0.134669005871 0 0 2.56611704826
61 Pm [Xe] 4f^5 6s^2 -3.36942410469 -3.52591705322 0 0 0 0 -3.31339597702 -6.61204385757 0.156492993236 0 0 3.29864811897
62 Sm [Xe] 4f^6 6s^2 -3.39062190056 -3.56727790833 0 0 0 0 -3.25206208229 -7.30571699142 0.176655992866 0 0 4.05365514755
63 Eu [Xe] 4f^7 6s^2 -3.41143894196 -3.60700702667 0 0 0 0 -3.09404492378 -7.92224502563 0.19556799531 0 0 4.82819986343
64 Gd [Xe] 4f^7 5d^1 6s^2 -3.63538908958 -4.09602308273 0 0 -2.77934503555 -3.90807390213 -9.71781730652 -15.1763153076 0.460635006428 0 1.12872898579 5.4584980011
65 Tb [Xe] 4f^9 6s^2 -3.51995801926 -3.64001488686 0 0 0 0 -4.81720685959 -8.42584705353 0.12005700171 0 0 3.60863995552
66 Dy [Xe] 4f^10 6s^2 -3.56613588333 -3.65664100647 0 0 0 0 -5.53866291046 -8.47798442841 0.0905049964786 0 0 2.93932104111
67 Ho [Xe] 4f^11 6s^2 -3.60931992531 -3.67370200157 0 0 0 0 -6.18828105927 -8.42840480804 0.0643820017576 0 0 2.2401239872
68 Er [Xe] 4f^12 6s^2 -3.65030002594 -3.69122600555 0 0 0 0 -6.77591085434 -8.29123210907 0.0409259982407 0 0 1.51532101631
69 Tm [Xe] 4f^13 6s^2 -3.68964791298 -3.70921301842 0 0 0 0 -7.30903577805 -8.07688808441 0.0195649992675 0 0 0.767850995064
70 Yb [Xe] 4f^14 6s^2 -3.72766208649 -3.72766208649 0 0 0 0 -7.7935628891 -7.7935628891 0 0 0 0
71 Lu [Xe] 4f^14 5d^1 6s^2 -4.03341007233 -4.36987876892 0 0 -2.55044293404 -3.02909088135 -15.3839378357 -15.4542789459 0.336468994617 0 0.478648990393 0.0703409984708
72 Hf [Xe] 4f^14 5d^2 6s^2 -4.17926311493 -4.78686618805 0 0 -3.31554603577 -4.32511615753 -23.5275211334 -23.6885585785 0.607603013515 0 1.00957000256 0.161036998034
73 Ta [Xe] 4f^14 5d^3 6s^2 -4.26908779144 -5.10151195526 0 0 -4.01330089569 -5.57896280289 -32.3138923645 -32.5788192749 0.832423985004 0 1.56566202641 0.264930009842
74 W [Xe] 4f^14 5d^4 6s^2 -4.33205509186 -5.35569286346 0 0 -4.67736816406 -6.81583023071 -41.7318115234 -42.1114082336 1.02363801003 0 2.13846206665 0.379599004984
75 Re [Xe] 4f^14 5d^5 6s^2 -4.38000106812 -5.56968402863 0 0 -5.32244110107 -8.04720020294 -51.7570610046 -52.2610168457 1.18968200684 0 2.72475910187 0.503955006599
76 Os [Xe] 4f^14 5d^6 6s^2 -4.72256612778 -5.59518098831 0 0 -6.78372001648 -8.97532653809 -62.7424125671 -63.1699867249 0.872614979744 0 2.19160604477 0.427572995424
77 Ir [Xe] 4f^14 5d^7 6s^2 -4.99451589584 -5.6008682251 0 0 -8.1960735321 -9.84783267975 -74.2423553467 -74.5795898438 0.606351971626 0 1.65175902843 0.337231010199
78 Pt [Xe] 4f^14 5d^9 6s^1 -3.91449594498 -4.7045249939 0 0 -7.01651382446 -7.72537088394 -82.539932251 -82.6585998535 0.790028989315 0 0.708856999874 0.118669003248
79 Au [Xe] 4f^14 5d^10 6s^1 -4.05803585052 -4.67195177078 0 0 -8.16703891754 -8.34225273132 -94.8371200562 -94.8449249268 0.613915979862 0 0.175213992596 0.00780999986455
80 Hg [Xe] 4f^14 5d^10 6s^2 -5.58206510544 -5.58206510544 0 0 -12.314573288 -12.314573288 -111.84677124 -111.84677124 0 0 0 0
81 Tl [Xe] 4f^14 5d^10 6s^2 6p^1 -7.48411512375 -7.93865394592 -2.47234606743 -2.96057295799 -18.2774353027 -18.3540897369 -131.542770386 -131.550552368 0.454539000988 0.488227009773 0.0766550004482 0.007782000117
82 Pb [Xe] 4f^14 5d^10 6s^2 6p^2 -9.11970996857 -10.0580949783 -3.25124502182 -4.21439313889 -24.3539848328 -24.5292263031 -152.050445557 -152.074005127 0.938385009766 0.963147997856 0.1752409935 0.0235649999231
83 Bi [Xe] 4f^14 5d^10 6s^2 6p^3 -10.642950058 -12.0797119141 -3.96042895317 -5.40200710297 -30.6616420746 -30.9494838715 -173.45123291 -173.497817993 1.43676197529 1.44157803059 0.287842005491 0.0465859994292
84 Po [Xe] 4f^14 5d^10 6s^2 6p^4 -12.8676176071 -13.8249969482 -5.3762922287 -6.3245549202 -37.5555152893 -37.7610702515 -196.00668335 -196.045181274 0.957378983498 0.948262989521 0.205555006862 0.0385040007532
85 At [Xe] 4f^14 5d^10 6s^2 6p^5 -14.9871959686 -15.4649734497 -6.70107889175 -7.16884279251 -44.6603012085 -44.7689285278 -219.392044067 -219.414794922 0.477777987719 0.467763990164 0.108627997339 0.0227489992976
86 Rn [Xe] 4f^14 5d^10 6s^2 6p^6 -17.0498466492 -17.0498466492 -7.9778380394 -7.9778380394 -52.0099372864 -52.0099372864 -243.632324219 -243.632324219 0 0 0 0
87 Fr [Rn] 7s^1 -1.81412994862 -2.22246408463 0 0 0 0 0 0 0.408333986998 0 0 0
88 Ra [Rn] 7s^2 -3.09480690956 -3.09480690956 0 0 0 0 0 0 0 0 0 0
89 Ac [Rn] 6d^1 7s^2 -3.31301498413 -3.55508804321 0 0 -3.52910089493 -3.93370699883 0 0 0.242072999477 0 0.40460601449 0
90 Th [Rn] 6d^2 7s^2 -3.44999694824 -3.8928360939 0 0 -4.23401212692 -5.06126594543 0 0 0.442838013172 0 0.827253997326 0
91 Pa [Rn] 5f^2 6d^1 7s^2 -3.3474919796 -3.67013788223 0 0 -3.47367095947 -4.18247413635 -7.91644906998 -9.13347911835 0.322645992041 0 0.708802998066 1.21703004837
92 U [Rn] 5f^3 6d^1 7s^2 -3.36341094971 -3.71634292603 0 0 -3.41660904884 -4.24772691727 -8.92389678955 -10.7035226822 0.352932006121 0 0.831117987633 1.77962601185
\.
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-- Data for TOC entry 7 (OID 169458)
-- Name: source_notes; Type: TABLE DATA; Schema: public; Owner: sysdba
--
COPY source_notes (property, notes, units, source) FROM stdin;
Config Valence electron configuration n/a NIST database
eXup/down Valence orbital energies eV NIST database
deX Valence orbital exchange splitting (from eXup/down) eV NIST database
atomic_rad Atomic radius A -
covalent_rad Covalent radius A -
slater_atomic_rad Slater atomic radius A -
a_r_electroneg Allred-Rochow Electronegativity n/a -
pauling_electroneg Pauling electronegativity n/a -
atomic_mass Average atomic mass au -
first_ip First Ionization potential eV CRC
electron_affinity Electron Affinity eV CRC
pearson_electroneg Pearsons electronegativity eV Calculated from first_IP and electron_affinity
pearson_hardness Pearsons hardness eV Calculated from first_IP and electron_affinity
polarizability Atomic Polarizability 10^(-24) cm3 CRC
mendeleev_number Mendeleev Number (alternate numbering for the Periodic Table) \N Sutton: "Electronic Structure of Materials"
Miedema_phi Miedemas phi (electronegativity) eV Miedema: "Cohesion in Metals"
Miedema_n Miedemas n_ws(1/3) (electron density at the edge of the atom) density^(1/3) Miedema: "Cohesion in Metals"
Miedema_v Miedemas V(2/3) cm^(2) Miedema: "Cohesion in Metals"
Metaltype 0: nonmetal; 1: alkali/alkali earth; 3: semi-metal; 4: transition metal; 5: rare-earth; 6: actinide \N Periodic Table
M_B_electroneg Matynov-Batsanov electronegativity eV^(1/2) K.M. Rabe, J.C. Phillips, P. Villars, I.D. Brown PRB 45, 7650-7676 (1992)
pp_core_radii_sum r_s + r_p au K.M. Rabe, J.C. Phillips, P. Villars, I.D. Brown PRB 45, 7650-7676 (1992)
DH298 Heat of Formation kJ/mol CamSoft Table
mp melting point of the element deg C CamSoft Table
bp boiling point of the element deg C CamSoft Table
density density of the element g cm^(-3) CamSoft Table
r_metallic metallic radius A CamSoft Table
\.
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