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added final data

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Emmanuel Giner 2018-12-19 14:26:23 +01:00
parent 5c0321dfbf
commit 4b575a7bf0
2 changed files with 136 additions and 0 deletions
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Data/data_sr_dft_new/data_VDZ/data_final_VDZ Normal file
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# atom LDA_HF PBE_HF LDA_FCI PBE_FCI
Be -0.0413655129 -0.0351825101 -0.0409660734 -0.0350701402
BeH -0.0450857221 -0.0388557213 -0.0445073187 -0.0384541160
C2H2 -0.1449203116 -0.1344200335 -0.1429227858 -0.1327954175
C2H4 -0.1515341742 -0.1399285930 -0.1491023265 -0.1379587541
C2H6 -0.1592559898 -0.1468808454 -0.1564445059 -0.1445941505
C -0.0592811260 -0.0510703242 -0.0580171519 -0.0502251709
CH2_1A1 -0.0731380911 -0.0656409467 -0.0719235174 -0.0647033046
CH2_3B1 -0.0693894606 -0.0620556538 -0.0679241404 -0.0609818301
CH3 -0.0769932222 -0.0697902107 -0.0753491801 -0.0684836806
CH3Cl -0.4076488114 -0.4485274835 -0.4058974159 -0.4469277499
CH4 -0.0829219993 -0.0756276336 -0.0811618991 -0.0741960751
CH -0.0667190040 -0.0589426307 -0.0654696362 -0.0580238099
Cl2 -0.6571371122 -0.7514908926 -0.6565134322 -0.7505629494
Cl -0.3249918254 -0.3708028279 -0.3242896775 -0.3700048773
ClF -0.4439167031 -0.4945367819 -0.4430460937 -0.4933221414
ClO -0.4249119865 -0.4711270805 -0.4238876521 -0.4698319643
CN -0.1482240768 -0.1385495912 -0.1463989102 -0.1370019996
CO2 -0.2667407589 -0.2643199736 -0.2648993232 -0.2623263131
CO -0.1652389156 -0.1602636190 -0.1637504572 -0.1588253810
CS -0.3748774837 -0.4107404563 -0.3735336173 -0.4095679987
F2 -0.2296536616 -0.2359188143 -0.2286495531 -0.2345767362
F -0.1122099683 -0.1143718219 -0.1112849433 -0.1133252610
H2CO -0.1742526841 -0.1684771247 -0.1723549937 -0.1667345332
H2O2 -0.2063242273 -0.2043034913 -0.2049381836 -0.2027925822
H2O -0.1079802082 -0.1067193414 -0.1070318310 -0.1057276574
H2S -0.3142034719 -0.3540882686 -0.3131970058 -0.3531854247
H3COH -0.1835096444 -0.1768489913 -0.1813340031 -0.1748825017
H3CSH -0.3915050305 -0.4263695093 -0.3894823938 -0.4246358197
H 0.00000000000 0.00000000000 0.0000000000 0.0000000000
HCl -0.3309225100 -0.3774167871 -0.3303064579 -0.3767082512
HCN -0.1545945332 -0.1462701930 -0.1528377100 -0.1447106129
HCO -0.1687628315 -0.1630043219 -0.1670150363 -0.1613538496
HF -0.1210504571 -0.1244705345 -0.1202792682 -0.1235663502
HOCl -0.4315851327 -0.4778625091 -0.4305779987 -0.4766314723
Li2 -0.0747246940 -0.0643724796 -0.0764745824 -0.0643743792
Li -0.0382317318 -0.0319058112 -0.0439050762 -0.0333343802
LiF -0.1596824019 -0.1572156534 -0.1596956970 -0.1563714857
LiH -0.0417617768 -0.0353586959 -0.0424101107 -0.0351172875
N2 -0.1643659515 -0.1586712802 -0.1628065755 -0.1571523543
N2H4 -0.1824536635 -0.1744972186 -0.1804173859 -0.1726261669
Na2 -0.4953961778 -0.5280588301 -0.4993924454 -0.5286040462
Na -0.2477964625 -0.2639067284 -0.2543336703 -0.2653744863
NaCl -0.5824798758 -0.6450046169 -0.5826776222 -0.6445015124
N -0.0699521872 -0.0623460576 -0.0685850671 -0.0612289812
NH2 -0.0878843416 -0.0824296923 -0.0865601127 -0.0812352134
NH3 -0.0950136899 -0.0901800127 -0.0937098156 -0.0889850556
NH -0.0794958513 -0.0731056166 -0.0781187645 -0.0719179613
NO -0.1782325199 -0.1743190534 -0.1767496843 -0.1727307882
O2 -0.1924200191 -0.1904589513 -0.1910224148 -0.1887751856
O -0.0910218589 -0.0875546090 -0.0898909198 -0.0864188279
OH -0.1002103463 -0.0979838416 -0.0991671184 -0.0969122841
P2 -0.5842369195 -0.6555669758 -0.5827616762 -0.6544674672
P -0.2822696445 -0.3161050987 -0.2807159009 -0.3151234313
PH2 -0.2942471723 -0.3280743312 -0.2927721836 -0.3270100979
PH3 -0.2988630395 -0.3325258599 -0.2973058817 -0.3313842662
S2 -0.6165716694 -0.6990827387 -0.6155158016 -0.6979557168
S -0.3030235943 -0.3421833141 -0.3019655595 -0.3412674093
Si2 -0.5502585727 -0.6102318455 -0.5482299411 -0.6090733313
Si2H6 -0.5726120576 -0.6319470556 -0.5697074535 -0.6299067275
Si -0.2714232126 -0.3008543887 -0.2697844700 -0.3000332669
SiH2_1A1 -0.2812095337 -0.3097138167 -0.2795339097 -0.3087121011
SiH2_3B1 -0.2781646668 -0.3075800090 -0.2768033190 -0.3067820882
SiH3 -0.2836384133 -0.3124625922 -0.2819582953 -0.3113751187
SiH4 -0.2881348910 -0.3162555663 -0.2861286956 -0.3149067778
SiO -0.3770581023 -0.4070063430 -0.3754850718 -0.4057080758
SO2 -0.5087909953 -0.5522405283 -0.5072703321 -0.5504116723
SO -0.4047241522 -0.4453052168 -0.4034548962 -0.4438693765

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