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added data_HF_PBE_VDZ data_HF_PBE_VTZ

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eginer 2019-03-05 14:02:54 +01:00
parent d473c3aa67
commit eeeecd7bff
2 changed files with 134 additions and 0 deletions
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67
Data/data_last/data_HF_PBE_VDZ Normal file
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@ -0,0 +1,67 @@
Be -0.0351824769 -0.0351824769
BeH -0.0388552485 -0.0388552485
C -0.0510699993 -0.0144533400
C2H2 -0.1344183101 -0.0675638139
C2H4 -0.1399273614 -0.0730814403
C2H6 -0.1468790719 -0.0804449107
CH -0.0589419464 -0.0233342305
CH2_1A1 -0.0656398423 -0.0306757907
CH2_3B1 -0.0620543871 -0.0277657984
CH3 -0.0697891625 -0.0362591260
CH3Cl -0.4485264458 -0.1036385807
CH4 -0.0756296302 -0.0424862838
CN -0.1385480264 -0.0707897903
CO -0.1602621525 -0.0933056287
CO2 -0.2643184625 -0.1670455340
CS -0.4107390525 -0.0716905402
Cl -0.3708024335 -0.0585953320
Cl2 -0.7514903638 -0.1274856510
ClF -0.4945350455 -0.1518779879
ClO -0.4711260728 -0.1265451192
F -0.1143711298 -0.0830217868
F2 -0.2359173340 -0.1734896386
H -0.0000000000 -0.0000000000
H2CO -0.1684756864 -0.1027231252
H2O -0.1067167252 -0.0747335797
H2O2 -0.2043054457 -0.1391092366
H2S -0.3540431607 -0.0505609518
H3COH -0.1768437028 -0.1115816962
H3CSH -0.4263637821 -0.0894675170
HCN -0.1462686680 -0.0790805922
HCO -0.1630027055 -0.0970216145
HCl -0.3774160940 -0.0660672543
HF -0.1244695758 -0.0943850257
HOCl -0.4778474503 -0.1335191469
Li -0.0318454142 -0.0318454142
Li2 -0.0643723698 -0.0643723698
LiF -0.1572266491 -0.1276083855
LiH -0.0353611396 -0.0353611396
N -0.0623457321 -0.0258308960
N2 -0.1586700147 -0.0911472889
N2H4 -0.1745072025 -0.1080684279
NH -0.0731075734 -0.0382103764
NH2 -0.0824285826 -0.0486040045
NH3 -0.0901902394 -0.0572180231
NO -0.1743177099 -0.1080944944
Na -0.2639030394 -0.2425096682
Na2 -0.5280585959 -0.4852331031
NaCl -0.6450010959 -0.3125646411
O -0.0875538843 -0.0532912239
O2 -0.1904575335 -0.1257327374
OH -0.0979824163 -0.0650116899
P -0.3161047916 -0.0187694807
P2 -0.6555656358 -0.0623096806
PH2 -0.3280651835 -0.0320186973
PH3 -0.3325322133 -0.0370250027
S -0.3421827385 -0.0372489868
S2 -0.6990817187 -0.0909995086
SO -0.4453029862 -0.1094720831
SO2 -0.5522375300 -0.1857071241
Si -0.3008543507 -0.0110516771
Si2 -0.6102306083 -0.0319612048
Si2H6 -0.6319233510 -0.0559685019
SiH2_1A1 -0.3097315922 -0.0206615293
SiH2_3B1 -0.3075640871 -0.0186005082
SiH3 -0.3124534206 -0.0240028762
SiH4 -0.3162563540 -0.0283827202
SiO -0.4069844592 -0.0856282403

67
Data/data_last/data_HF_PBE_VTZ Normal file
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@ -0,0 +1,67 @@
Be -0.0309013145 -0.0309013145
BeH -0.0316145298 -0.0316145298
C -0.0388318069 -0.0058093026
C2H2 -0.0841433373 -0.0288145534
C2H4 -0.0853005505 -0.0303930538
C2H6 -0.0868997115 -0.0329843501
CH -0.0402553268 -0.0094436443
CH2_1A1 -0.0416215816 -0.0121960779
CH2_3B1 -0.0400487383 -0.0112288690
CH3 -0.0420020051 -0.0144710206
CH3Cl -0.3786142475 -0.0587420085
CH4 -0.0435011721 -0.0167776028
CN -0.0914796470 -0.0314282185
CO -0.1038539029 -0.0433064613
CO2 -0.1669683487 -0.0784895606
CS -0.3514493393 -0.0347198279
Cl -0.3237107885 -0.0298858717
Cl2 -0.6522350554 -0.0658393670
ClF -0.3994321930 -0.0754836273
ClO -0.3867460827 -0.0624324718
F -0.0713938032 -0.0401959589
F2 -0.1460663779 -0.0841128482
H -0.0000000000 -0.0000000000
H2CO -0.1044833782 -0.0464142887
H2O -0.0636792211 -0.0337671305
H2O2 -0.1255397322 -0.0643254235
H2S -0.3095110467 -0.0239962921
H3COH -0.1066215516 -0.0494837706
H3CSH -0.3632931262 -0.0508029468
HCN -0.0928207149 -0.0348039198
HCO -0.1034237474 -0.0443018901
HCl -0.3257738564 -0.0330445149
HF -0.0752834856 -0.0453414914
HOCl -0.3894116470 -0.0656637295
Li -0.0225237049 -0.0225237049
Li2 -0.0448198458 -0.0448198458
LiF -0.0985037289 -0.0686593706
LiH -0.0235029139 -0.0235029139
N -0.0445627146 -0.0104296557
N2 -0.1011462516 -0.0407087568
N2H4 -0.1053731046 -0.0466299131
NH -0.0478115931 -0.0162306735
NH2 -0.0506238211 -0.0205113613
NH3 -0.0527749537 -0.0239861847
NO -0.1109873352 -0.0496761305
Na -0.2536086727 -0.2322098149
Na2 -0.5055206591 -0.4626627797
NaCl -0.5811598636 -0.2674783267
O -0.0573115436 -0.0247399600
O2 -0.1205776161 -0.0586978077
OH -0.0608209062 -0.0297629324
P -0.2877659514 -0.0094359270
P2 -0.5850301932 -0.0310107188
PH2 -0.2909868780 -0.0146753790
PH3 -0.2918527102 -0.0166357731
S -0.3061745192 -0.0185087225
S2 -0.6188515627 -0.0465024715
SO -0.3701804163 -0.0532459114
SO2 -0.4367558167 -0.0908922895
Si -0.2716784652 -0.0054618884
Si2 -0.5457046182 -0.0155506589
Si2H6 -0.5493713365 -0.0254708747
SiH2_1A1 -0.2736718366 -0.0089820201
SiH2_3B1 -0.2728468508 -0.0083782513
SiH3 -0.2738183016 -0.0104917213
SiH4 -0.2742005187 -0.0122163017
SiO -0.3369993833 -0.0409579691