69 lines
4.6 KiB
Plaintext
69 lines
4.6 KiB
Plaintext
# atom LDA_HF PBE_HF LDA_FCI PBE_FCI
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Be -0.0328435078 -0.0309018978 -0.0329839120 -0.0308291854
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BeH -0.0333595620 -0.0316156035 -0.0334913720 -0.0314044883
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C2H2 -0.0849995981 -0.0841454423 -0.0830413147 -0.0827202255
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C2H4 -0.0864091926 -0.0853017555 -0.0843373095 -0.0837835814
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C2H6 -0.0880487061 -0.0869016089 -0.0858856653 -0.0852908847
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C -0.0399507934 -0.0388318844 -0.0391120436 -0.0383612468
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CH2_1A1 -0.0428595974 -0.0416224541 -0.0418131528 -0.0409212445
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CH2_3B1 -0.0408041037 -0.0400498133 -0.0397090909 -0.0393382976
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CH3 -0.0431407918 -0.0420034274 -0.0418698190 -0.0411239817
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CH3Cl -0.3166216670 -0.3786144817 -0.3163540414 -0.3783645051
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CH4 -0.0449201568 -0.0435010286 -0.0435682988 -0.0425385079
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CH -0.0413330236 -0.0402562024 -0.0403633835 -0.0396414707
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Cl2 -0.5463537745 -0.6522393171 -0.5437289886 -0.6500369601
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Cl -0.2715730993 -0.3237101552 -0.2698718387 -0.3223864694
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ClF -0.3415421658 -0.3994336273 -0.3391893850 -0.3973320241
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ClO -0.3314613406 -0.3867493061 -0.3291014472 -0.3847228193
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CN -0.0912622808 -0.0914816627 -0.0893788935 -0.0900922424
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CO2 -0.1599940475 -0.1669704436 -0.1573935900 -0.1646368959
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CO -0.1011940074 -0.1038557350 -0.0993645754 -0.1023411397
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CS -0.3044250300 -0.3514515072 -0.3022843098 -0.3499028909
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F2 -0.1362903473 -0.1460698445 -0.1343180187 -0.1441594190
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F -0.0668752551 -0.0713942535 -0.0656094089 -0.0702381459
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H2CO -0.1022556869 -0.1044854922 -0.1001955355 -0.1027988338
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H2O2 -0.1207531841 -0.1255424916 -0.1186213295 -0.1236545787
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H2O -0.0617728354 -0.0636801275 -0.0604067415 -0.0625068703
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H2S -0.2626564817 -0.3095275586 -0.2610388522 -0.3083547747
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H3COH -0.1046418916 -0.1066260122 -0.1024367861 -0.1048236630
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H3CSH -0.3060652147 -0.3632948256 -0.3060035968 -0.3632382936
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H 0.0000000000 0.0000000000 0.0000000000 0.000000000
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HCl -0.2733508003 -0.3257739769 -0.2717406829 -0.3244747776
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HCN -0.0922521979 -0.0928227646 -0.0903217274 -0.0913394282
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HCO -0.1010176480 -0.1034265984 -0.0990461979 -0.1018123299
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HF -0.0700725302 -0.0748897417 -0.0688159245 -0.0736933802
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HOCl -0.3332313640 -0.3982917321 -0.3328816296 -0.3979654546
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Li2 -0.0504280869 -0.0448206473 -0.0509666104 -0.0445405979
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Li -0.0279098453 -0.0226669504 -0.0347290264 -0.0252290396
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LiF -0.0966942647 -0.0985011531 -0.0957363935 -0.0971760113
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LiH -0.0266094841 -0.0235023704 -0.0267992551 -0.0232433085
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N2 -0.0992008310 -0.1011492361 -0.0972830132 -0.0996058707
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N2H4 -0.1038974735 -0.1053731522 -0.1016665968 -0.1035773417
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Na2 -0.4672229014 -0.5055721586 -0.4681862229 -0.5055985641
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Na -0.2358893441 -0.2536536160 -0.2404736098 -0.2548826925
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NaCl -0.5097355546 -0.5811706688 -0.5084835288 -0.5798507424
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N -0.0448046539 -0.0445629133 -0.0437110860 -0.0438545179
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NH2 -0.0506094417 -0.0506249679 -0.0492784293 -0.0496211554
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NH3 -0.0527769008 -0.0527724389 -0.0513830375 -0.0516849239
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NH -0.0478488315 -0.0478121312 -0.0466109959 -0.0469298298
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NO -0.1076446174 -0.1109895463 -0.1056273339 -0.1092828355
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O2 -0.1158350703 -0.1205804942 -0.1137047553 -0.1186911230
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O -0.0558711249 -0.0573126153 -0.0546063312 -0.0562992325
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OH -0.0590865150 -0.0608225104 -0.0577627985 -0.0597112943
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P2 -0.5002808265 -0.5850332871 -0.4978090407 -0.5834501153
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P -0.2456373255 -0.2877656725 -0.2441945720 -0.2870030505
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PH2 -0.2488143428 -0.2909902482 -0.2473338034 -0.2900655981
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PH3 -0.2496632278 -0.2918493950 -0.2481977480 -0.2908881564
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S2 -0.5241164010 -0.6188524371 -0.5213568278 -0.6168111617
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S -0.2596871123 -0.3061750268 -0.2579631015 -0.3050409372
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Si2 -0.4716999015 -0.5457061508 -0.4694922325 -0.5445208031
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Si2H6 -0.4738716265 -0.5493825556 -0.4717964852 -0.5479629975
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Si -0.2346836919 -0.2716790606 -0.2335050474 -0.2711284300
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SiH2_1A1 -0.2368862597 -0.2736642085 -0.2356494610 -0.2729779775
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SiH2_3B1 -0.2353155802 -0.2728531559 -0.2342784282 -0.2722692586
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SiH3 -0.2364508890 -0.2738226381 -0.2352695677 -0.2731027041
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SiH4 -0.2370705062 -0.2741993215 -0.2357709647 -0.2733724407
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SiO -0.2972883138 -0.3370099573 -0.2953288420 -0.3355227643
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SO2 -0.3814274769 -0.4367609886 -0.3786642743 -0.4342837686
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SO -0.3202199699 -0.3701827639 -0.3177995659 -0.3682315388
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