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eginer 2019-03-13 12:31:31 +01:00
parent 20c3de0acf
commit 444e9b8fc8
3 changed files with 108 additions and 160 deletions
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108
Data/data_last/G2_CIPSI_VTZ_PBE.dat
View File

@ -11,57 +11,57 @@ CH3 -39.8035185851
CH3Cl -499.935554073 CH3Cl -499.935554073
CH4 -40.4821351121 CH4 -40.4821351121
CN -92.661409947 CN -92.661409947
CO -113.248150397 CO -113.260524653
CO2 -188.433008783 CO2 -188.496123229
CS -435.798660593 CS -436.046256029
Cl -459.839517819 Cl -459.996260259
Cl2 -919.596187519 Cl2 -920.081454225
ClF -559.732604949 ClF -559.780587803
ClO -535.087657509 ClO -535.122954253
F -99.9441923985 F -99.6918754132
F2 -199.949815535 F2 -199.443646858
H -0.899242003 H -0.49980981
H2CO -114.721689223 H2CO -114.439426518
H2O -76.7193889627 H2O -76.3963221011
H2O2 -151.429992593 H2O2 -151.484138522
H2S -399.007896793 H2S -399.246014037
H3COH -115.697193678 H3COH -115.657748852
H3CSH -438.315519288 H3CSH -438.532746035
HCN -93.27659274 HCN -93.3694134549
HCO -113.68378145 HCO -113.787205197
HCl -460.442752878 HCl -460.664043356
HF -100.443213138 HF -100.414013246
HOCl -535.459926641 HOCl -535.785659067
Li -7.5097478011 Li -7.4685922849
Li2 -15.0566138622 Li2 -14.9758939758
LiF -107.404218842 LiF -107.377182839
LiH -8.3462258067 LiH -8.0602176739
N -54.8241980767 N -54.5592497446
N2 -109.482018192 N2 -109.476542892
N2H4 -111.801145942 N2H4 -111.799897495
NH -55.5043413849 NH -55.1888598531
NH2 -56.1573897962 NH2 -55.8447204911
NH3 -56.5665419149 NH3 -56.5264961537
NO -129.811334745 NO -129.829501365
Na -161.973254087 Na -162.123439013
Na2 -323.872550077 Na2 -324.274646989
NaCl -622.017036866 NaCl -622.272422874
O -75.2998492064 O -75.0313868936
O2 -150.205925846 O2 -150.251219976
OH -75.7134191556 OH -75.6989565762
P -341.211210757 P -341.109565061
P2 -682.202926687 P2 -682.398545233
PH2 -342.080309945 PH2 -342.348773118
PH3 -342.716114475 PH3 -342.98544348
S -397.698952676 S -397.960307349
S2 -795.508610836 S2 -796.082642553
SO -472.909730309 SO -473.181406996
SO2 -548.071027089 SO2 -548.409279177
Si -288.957370904 Si -289.205546455
Si2 -578.001941074 Si2 -578.524142778
Si2H6 -581.742063925 Si2H6 -582.246872547
SiH2_1A1 -290.216190555 SiH2_1A1 -290.445299677
SiH2_3B1 -290.240797822 SiH2_3B1 -290.412498421
SiH3 -290.888161662 SiH3 -291.060833712
SiH4 -291.543559415 SiH4 -291.712386829
SiO -364.301721795 SiO -364.533348073

108
Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat
View File

@ -11,57 +11,57 @@ CH3 -39.7759876006
CH3Cl -499.615421254 CH3Cl -499.615421254
CH4 -40.4554115428 CH4 -40.4554115428
CN -92.6013585185 CN -92.6013585185
CO -113.188098969 CO -113.199977211
CO2 -188.372461341 CO2 -188.407644441
CS -435.738113151 CS -435.729526518
Cl -459.751039031 Cl -459.702435342
Cl2 -919.507708731 Cl2 -919.495058537
ClF -559.415875438 ClF -559.456639237
ClO -534.770927998 ClO -534.798640642
F -99.6503674817 F -99.6606775689
F2 -199.363419847 F2 -199.381693328
H -0.5752934373 H -0.49980981
H2CO -114.397375612 H2CO -114.381357429
H2O -76.3950753518 H2O -76.3664100105
H2O2 -151.398794749 H2O2 -151.422924214
H2S -398.976698949 H2S -398.960499282
H3COH -115.635240148 H3COH -115.600611071
H3CSH -438.253565758 H3CSH -438.220255855
HCN -93.27659274 HCN -93.3113966598
HCO -113.68378145 HCO -113.72808334
HCl -460.384683789 HCl -460.371314015
HF -100.385144049 HF -100.384071251
HOCl -535.430014551 HOCl -535.461911149
Li -7.4798357105 Li -7.4685922849
Li2 -14.9953995535 Li2 -14.9758939758
LiF -107.343004533 LiF -107.347338481
LiH -8.0607110521 LiH -8.0602176739
N -54.5386833221 N -54.5251166857
N2 -109.424880411 N2 -109.416105397
N2H4 -111.744008161 N2H4 -111.741154303
NH -55.1918512053 NH -55.1572789335
NH2 -55.8448996168 NH2 -55.8146080313
NH3 -56.5085251198 NH3 -56.4977073847
NO -129.75331795 NO -129.76819016
Na -161.91413223 Na -162.102040155
Na2 -323.81342822 Na2 -324.23178911
NaCl -621.724307525 NaCl -621.958741337
O -75.0071198649 O -74.99881531
O2 -150.175983851 O2 -150.189340168
OH -75.6834771614 OH -75.6678986024
P -340.887462839 P -340.831235037
P2 -681.879178769 P2 -681.844525759
PH2 -342.080309945 PH2 -342.072461619
PH3 -342.716114475 PH3 -342.710226543
S -397.698952676 S -397.672641552
S2 -795.508610836 S2 -795.510293462
SO -472.879885951 SO -472.864472491
SO2 -548.041182731 SO2 -548.063415649
Si -288.957370904 Si -288.939329878
Si2 -578.001941074 Si2 -577.993988819
Si2H6 -581.707930866 Si2H6 -581.722972085
SiH2_1A1 -290.182057496 SiH2_1A1 -290.18060986
SiH2_3B1 -290.180360327 SiH2_3B1 -290.148029821
SiH3 -290.827724167 SiH3 -290.797507131
SiH4 -291.484816223 SiH4 -291.450402612
SiO -364.242978603 SiO -364.237306659

52
Data/data_last/data_HF_PBE_VTZ
View File

@ -11,109 +11,57 @@ CH3 -0.0420020051 -0.0144710206
CH3Cl -0.3698850729 -0.0497522536 CH3Cl -0.3698850729 -0.0497522536
CH4 -0.0435011721 -0.0167776028 CH4 -0.0435011721 -0.0167776028
CN -0.0914796470 -0.0314282185 CN -0.0914796470 -0.0314282185
CN -0.0914796470 -0.0314282185
CO -0.1038539029 -0.0433064613
CO -0.1038539029 -0.0433064613 CO -0.1038539029 -0.0433064613
CO2 -0.1669683487 -0.0784895606 CO2 -0.1669683487 -0.0784895606
CO2 -0.1669683487 -0.0784895606
CS -0.3514493393 -0.0347198279
CS -0.3514493393 -0.0347198279 CS -0.3514493393 -0.0347198279
Cl -0.3237107885 -0.0298858717 Cl -0.3237107885 -0.0298858717
Cl2 -0.6522350554 -0.0658393670 Cl2 -0.6522350554 -0.0658393670
ClF -0.3994321930 -0.0754836273 ClF -0.3994321930 -0.0754836273
ClO -0.3867460827 -0.0624324718 ClO -0.3867460827 -0.0624324718
ClO -0.3867460827 -0.0624324718
F -0.0713938032 -0.0401959589
F -0.0713938032 -0.0401959589 F -0.0713938032 -0.0401959589
F2 -0.1460663779 -0.0841128482 F2 -0.1460663779 -0.0841128482
F2 -0.1460663779 -0.0841128482
H -0.0000000000 -0.0000000000
H -0.0000000000 -0.0000000000 H -0.0000000000 -0.0000000000
H2CO -0.1044833782 -0.0464142887 H2CO -0.1044833782 -0.0464142887
H2CO -0.1044833782 -0.0464142887
H2O -0.0636792211 -0.0337671305
H2O -0.0636792211 -0.0337671305 H2O -0.0636792211 -0.0337671305
H2O2 -0.1255397322 -0.0643254235 H2O2 -0.1255397322 -0.0643254235
H2O2 -0.1255397322 -0.0643254235
H2S -0.3095110467 -0.0239962921 H2S -0.3095110467 -0.0239962921
H2S -0.3095110467 -0.0239962921
H3COH -0.1066215516 -0.0494837706
H3COH -0.1066215516 -0.0494837706 H3COH -0.1066215516 -0.0494837706
H3CSH -0.3632931249 -0.0508029453 H3CSH -0.3632931249 -0.0508029453
H3CSH -0.3632931262 -0.0508029468
HCN -0.0928207149 -0.0348039198
HCN -0.0928207149 -0.0348039198 HCN -0.0928207149 -0.0348039198
HCO -0.1034237474 -0.0443018901 HCO -0.1034237474 -0.0443018901
HCO -0.1034237474 -0.0443018901
HCl -0.3257738564 -0.0330445149
HCl -0.3257738564 -0.0330445149 HCl -0.3257738564 -0.0330445149
HF -0.0752834856 -0.0453414914 HF -0.0752834856 -0.0453414914
HF -0.0752834856 -0.0453414914
HOCl -0.3894116470 -0.0656637295
HOCl -0.3894116470 -0.0656637295 HOCl -0.3894116470 -0.0656637295
Li -0.0225237049 -0.0225237049 Li -0.0225237049 -0.0225237049
Li -0.0225237049 -0.0225237049
Li2 -0.0448198458 -0.0448198458
Li2 -0.0448198458 -0.0448198458 Li2 -0.0448198458 -0.0448198458
LiF -0.0985037289 -0.0686593706 LiF -0.0985037289 -0.0686593706
LiF -0.0985037289 -0.0686593706
LiH -0.0235029139 -0.0235029139
LiH -0.0235029139 -0.0235029139 LiH -0.0235029139 -0.0235029139
N -0.0445627146 -0.0104296557 N -0.0445627146 -0.0104296557
N -0.0445627146 -0.0104296557
N2 -0.1011462516 -0.0407087568
N2 -0.1011462516 -0.0407087568 N2 -0.1011462516 -0.0407087568
N2H4 -0.1053731046 -0.0466299131 N2H4 -0.1053731046 -0.0466299131
N2H4 -0.1053731046 -0.0466299131
NH -0.0478115931 -0.0162306735
NH -0.0478115931 -0.0162306735 NH -0.0478115931 -0.0162306735
NH2 -0.0506238211 -0.0205113613 NH2 -0.0506238211 -0.0205113613
NH2 -0.0506238211 -0.0205113613
NH3 -0.0527749537 -0.0239861847
NH3 -0.0527749537 -0.0239861847 NH3 -0.0527749537 -0.0239861847
NO -0.1109873352 -0.0496761305 NO -0.1109873352 -0.0496761305
NO -0.1109873352 -0.0496761305
Na -0.2536086727 -0.2322098149
Na -0.2536086727 -0.2322098149 Na -0.2536086727 -0.2322098149
Na2 -0.5055206591 -0.4626627797 Na2 -0.5055206591 -0.4626627797
Na2 -0.5055206591 -0.4626627797
NaCl -0.5811598636 -0.2674783267
NaCl -0.5811598636 -0.2674783267 NaCl -0.5811598636 -0.2674783267
O -0.0573115436 -0.0247399600 O -0.0573115436 -0.0247399600
O -0.0573115436 -0.0247399600
O2 -0.1205776161 -0.0586978077
O2 -0.1205776161 -0.0586978077 O2 -0.1205776161 -0.0586978077
OH -0.0608209062 -0.0297629324 OH -0.0608209062 -0.0297629324
OH -0.0608209062 -0.0297629324
P -0.2877659514 -0.0094359270
P -0.2877659514 -0.0094359270 P -0.2877659514 -0.0094359270
P2 -0.5850301932 -0.0310107188 P2 -0.5850301932 -0.0310107188
P2 -0.5850301932 -0.0310107188
PH2 -0.2909868780 -0.0146753790
PH2 -0.2909868780 -0.0146753790 PH2 -0.2909868780 -0.0146753790
PH3 -0.2918527102 -0.0166357731 PH3 -0.2918527102 -0.0166357731
PH3 -0.2918527102 -0.0166357731
S -0.3061745192 -0.0185087225
S -0.3061745192 -0.0185087225 S -0.3061745192 -0.0185087225
S2 -0.6188515627 -0.0465024715 S2 -0.6188515627 -0.0465024715
S2 -0.6188515627 -0.0465024715
SO -0.3701804163 -0.0532459114
SO -0.3701804163 -0.0532459114 SO -0.3701804163 -0.0532459114
SO2 -0.4367558167 -0.0908922895 SO2 -0.4367558167 -0.0908922895
SO2 -0.4367558167 -0.0908922895
Si -0.2716784652 -0.0054618884
Si -0.2716784652 -0.0054618884 Si -0.2716784652 -0.0054618884
Si2 -0.5457046182 -0.0155506589 Si2 -0.5457046182 -0.0155506589
Si2 -0.5457046182 -0.0155506589
Si2H6 -0.5493713365 -0.0254708747
Si2H6 -0.5493713365 -0.0254708747 Si2H6 -0.5493713365 -0.0254708747
SiH2_1A1 -0.2736718366 -0.0089820201 SiH2_1A1 -0.2736718366 -0.0089820201
SiH2_1A1 -0.2736718366 -0.0089820201
SiH2_3B1 -0.2728468508 -0.0083782513
SiH2_3B1 -0.2728468508 -0.0083782513 SiH2_3B1 -0.2728468508 -0.0083782513
SiH3 -0.2738183016 -0.0104917213 SiH3 -0.2738183016 -0.0104917213
SiH3 -0.2738183016 -0.0104917213
SiH4 -0.2742005187 -0.0122163017
SiH4 -0.2742005187 -0.0122163017 SiH4 -0.2742005187 -0.0122163017
SiO -0.3369993833 -0.0409579691 SiO -0.3369993833 -0.0409579691
SiO -0.3369993833 -0.0409579691