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added data vqz

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This commit is contained in:
Emmanuel Giner 2019-03-31 17:01:41 +02:00
parent d77728c36e
commit 88b5e14eab
12 changed files with 86 additions and 86 deletions
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26
Data_DFT/data_HF_vdz
View File

@ -1,6 +1,17 @@
Be -14.57233763095975 Be -14.57233763095975
BeH -15.14944105168636 Cl -459.4671805871486
C -37.68241788147697 C -37.68241788147697
F -99.37186194017748
H -0.4992784034195832
Li -7.432419879674312
Mg -199.6082970287379
Na -161.8530266435598
N -54.38841423703824
O -74.78751307466443
P -340.7090141166056
Si -288.8464369232282
S -397.4928397494306
BeH -15.14944105168636
C2H2 -76.82592334985850 C2H2 -76.82592334985850
C2H4 -78.04007549141934 C2H4 -78.04007549141934
C2H6 -79.23490630991868 C2H6 -79.23490630991868
@ -14,51 +25,40 @@ CN -92.19643276876862
CO -112.7490226770811 CO -112.7490226770811
CO2 -187.6505541073124 CO2 -187.6505541073124
CS -435.3295163334384 CS -435.3295163334384
Cl -459.4671805871486
Cl2 -918.9609463729460 Cl2 -918.9609463729460
ClF -558.8441089581622 ClF -558.8441089581622
ClO -534.2511260050380 ClO -534.2511260050380
F -99.37186194017748
F2 -198.6875949837574 F2 -198.6875949837574
H -0.4992784034195832
H2CO -113.8764549841933 H2CO -113.8764549841933
H2O -76.02652628003464 H2O -76.02652628003464
H2O2 -150.7842105444468 H2O2 -150.7842105444468
H2S -398.6945595492011 H2S -398.6945595492011
H3COH -115.0491170646377 H3COH -115.0491170646377
H3CSH -437.7255345912816 CH3SH -437.7255345912816
HCN -92.88339434576352 HCN -92.88339434576352
HCO -113.2535258863265 HCO -113.2535258863265
HCl -460.0894235831447 HCl -460.0894235831447
HF -100.0193125151421 HF -100.0193125151421
HOCl -534.8727072271466 HOCl -534.8727072271466
Li -7.432419879674312
Li2 -14.86982098302954 Li2 -14.86982098302954
LiF -106.9451229522251 LiF -106.9451229522251
LiH -7.983683496756070 LiH -7.983683496756070
Mg -199.6082970287379
N -54.38841423703824
N2 -108.9539745907070 N2 -108.9539745907070
N2H4 -111.1860522419988 N2H4 -111.1860522419988
NH -54.95942922664231 NH -54.95942922664231
NH2 -55.56260364644868 NH2 -55.56260364644868
NH3 -56.19550776567755 NH3 -56.19550776567755
NO -129.2535768586835 NO -129.2535768586835
Na -161.8530266435598
Na2 -323.7040563975581 Na2 -323.7040563975581
NaCl -621.4336177391896 NaCl -621.4336177391896
O -74.78751307466443
O2 -149.6082988699372 O2 -149.6082988699372
OH -75.38981150133118 OH -75.38981150133118
P -340.7090141166056
P2 -681.4656970633152 P2 -681.4656970633152
PH2 -341.8674853239523 PH2 -341.8674853239523
PH3 -342.4703440857542 PH3 -342.4703440857542
S -397.4928397494306
S2 -795.0493355261214 S2 -795.0493355261214
SO -472.3325188309178 SO -472.3325188309178
SO2 -547.1786171115622 SO2 -547.1786171115622
Si -288.8464369232282
Si2 -577.7563198549419 Si2 -577.7563198549419
Si2H6 -581.3390743613608 Si2H6 -581.3390743613608
SiH2_1A1 -290.0186293380384 SiH2_1A1 -290.0186293380384

2
Data_DFT/data_HF_vqz
View File

@ -9,6 +9,7 @@ CH2_1A1 -38.89448293559193
CH2_3B1 -38.93448751584025 CH2_3B1 -38.93448751584025
CH3 -39.57558681782810 CH3 -39.57558681782810
CH3Cl -499.1543280993102 CH3Cl -499.1543280993102
CH3SH -437.7636027344979
CH4 -40.21601918888557 CH4 -40.21601918888557
CN -92.22419264435091 CN -92.22419264435091
CO -112.7884861931737 CO -112.7884861931737
@ -26,7 +27,6 @@ H2O -76.06438613129674
H2O2 -150.8483909003512 H2O2 -150.8483909003512
H2S -398.7177323757796 H2S -398.7177323757796
H3COH -115.0983986400604 H3COH -115.0983986400604
H3CSH -437.7636027344979
HCN -92.91456547575764 HCN -92.91456547575764
HCO -113.2955410939483 HCO -113.2955410939483
HCl -460.1110660575816 HCl -460.1110660575816

26
Data_DFT/data_HF_vtz
View File

@ -1,6 +1,17 @@
Be -14.57287346825271 Be -14.57287346825271
BeH -15.15206343502708 Cl -459.4798365835574
C -37.68670805140204 C -37.68670805140204
F -99.40093527229371
H -0.4998098113018435
Li -7.432678855856072
Mg -199.6133474138453
Na -161.8579959440227
N -54.39735784511185
O -74.80564442257051
P -340.7159838199397
Si -288.8521514957108
S -397.5036123554730
BeH -15.15206343502708
C2H2 -76.84974522333661 C2H2 -76.84974522333661
C2H4 -78.06379821004553 C2H4 -78.06379821004553
C2H6 -79.25955458416693 C2H6 -79.25955458416693
@ -14,51 +25,40 @@ CN -92.21791957830477
CO -112.7800150875000 CO -112.7800150875000
CO2 -187.7065977685389 CO2 -187.7065977685389
CS -435.3523858921484 CS -435.3523858921484
Cl -459.4798365835574
Cl2 -918.9983349505171 Cl2 -918.9983349505171
ClF -558.9001225353065 ClF -558.9001225353065
ClO -534.2964876399504 ClO -534.2964876399504
F -99.40093527229371
F2 -198.7548734618071 F2 -198.7548734618071
H -0.4998098113018435
H2CO -113.9117970698719 H2CO -113.9117970698719
H2O -76.05674561035146 H2O -76.05674561035146
H2O2 -150.8360942994446 H2O2 -150.8360942994446
H2S -398.7127820525490 H2S -398.7127820525490
H3COH -115.0889211523879 H3COH -115.0889211523879
H3CSH -437.7562436496634 CH3SH -437.7562436496634
HCN -92.90824524729561 HCN -92.90824524729561
HCO -113.2867026835059 HCO -113.2867026835059
HCl -460.1066813309198 HCl -460.1066813309198
HF -100.0578909663864 HF -100.0578909663864
HOCl -534.9187937925880 HOCl -534.9187937925880
Li -7.432678855856072
Li2 -14.87158417233550 Li2 -14.87158417233550
LiF -106.9801204660351 LiF -106.9801204660351
LiH -7.986647754419305 LiH -7.986647754419305
Mg -199.6133474138453
N -54.39735784511185
N2 -108.9832538669589 N2 -108.9832538669589
N2H4 -111.2236093061437 N2H4 -111.2236093061437
NH -54.97327941489279 NH -54.97327941489279
NH2 -55.58064355849948 NH2 -55.58064355849948
NH3 -56.21735962068936 NH3 -56.21735962068936
NO -129.2889183157608 NO -129.2889183157608
Na -161.8579959440227
Na2 -323.7145598827865 Na2 -323.7145598827865
NaCl -621.4535390473015 NaCl -621.4535390473015
O -74.80564442257051
O2 -149.6527978586321 O2 -149.6527978586321
OH -75.41418409285936 OH -75.41418409285936
P -340.7159838199397
P2 -681.4895770486576 P2 -681.4895770486576
PH2 -341.8813296277357 PH2 -341.8813296277357
PH3 -342.4871626164872 PH3 -342.4871626164872
S -397.5036123554730
S2 -795.0810068096927 S2 -795.0810068096927
SO -472.3845097372063 SO -472.3845097372063
SO2 -547.2856189439703 SO2 -547.2856189439703
Si -288.8521514957108
Si2 -577.7737250529183 Si2 -577.7737250529183
Si2H6 -581.3708507653093 Si2H6 -581.3708507653093
SiH2_1A1 -290.0303049379488 SiH2_1A1 -290.0303049379488

6
Data_DFT/data_LDA_vdz
View File

@ -9,6 +9,7 @@ CH2_1A1 -0.0733685936 -0.0334430481
CH2_3B1 -0.0696814826 -0.0294754138 CH2_3B1 -0.0696814826 -0.0294754138
CH3 -0.0772184257 -0.0375315173 CH3 -0.0772184257 -0.0375315173
CH3Cl -0.4085558624 -0.1024556819 CH3Cl -0.4085558624 -0.1024556819
CH3SH -0.3917610816 -0.0895730926
CH4 -0.0829283779 -0.0435796469 CH4 -0.0829283779 -0.0435796469
CN -0.1479971196 -0.0667298520 CN -0.1479971196 -0.0667298520
CO -0.1654273215 -0.0836124285 CO -0.1654273215 -0.0836124285
@ -26,7 +27,6 @@ H2O -0.1083279486 -0.0669620722
H2O2 -0.2069200812 -0.1240032674 H2O2 -0.2069200812 -0.1240032674
H2S -0.3141739560 -0.0517443352 H2S -0.3141739560 -0.0517443352
H3COH -0.1839785398 -0.1031916885 H3COH -0.1839785398 -0.1031916885
H3CSH -0.3917610816 -0.0895730926
HCN -0.1545741837 -0.0738160602 HCN -0.1545741837 -0.0738160602
HCO -0.1691790677 -0.0877240197 HCO -0.1691790677 -0.0877240197
HCl -0.3310497494 -0.0647475685 HCl -0.3310497494 -0.0647475685
@ -61,8 +61,8 @@ SO2 -0.5086885425 -0.1644435016
Si -0.2715108952 -0.0131871202 Si -0.2715108952 -0.0131871202
Si2 -0.5507656768 -0.0356397461 Si2 -0.5507656768 -0.0356397461
Si2H6 -0.5724035623 -0.0610019011 Si2H6 -0.5724035623 -0.0610019011
SiH2_1A1 -0.2770785343 -0.0214967547 SiH2_1A1 NaN NaN
SiH2_3B1 -0.2747277534 -0.0190260608 SiH2_3B1 NaN NaN
SiH3 -0.2833765038 -0.0270707189 SiH3 -0.2833765038 -0.0270707189
SiH4 -0.2881451031 -0.0326034795 SiH4 -0.2881451031 -0.0326034795
SiO -0.3779090216 -0.0791891674 SiO -0.3779090216 -0.0791891674

2
Data_DFT/data_LDA_vqz
View File

@ -9,6 +9,7 @@ CH2_1A1 -0.0273506173 -0.0064476154
CH2_3B1 -0.0263060521 -0.0054322983 CH2_3B1 -0.0263060521 -0.0054322983
CH3 -0.0273519911 -0.0068686778 CH3 -0.0273519911 -0.0068686778
CH3Cl -0.2626543069 -0.0262658191 CH3Cl -0.2626543069 -0.0262658191
CH3SH -0.2572885998 -0.0208586533
CH4 -0.0279868497 -0.0078736192 CH4 -0.0279868497 -0.0078736192
CN -0.0576936373 -0.0157170722 CN -0.0576936373 -0.0157170722
CO -0.0630029244 -0.0212213553 CO -0.0630029244 -0.0212213553
@ -26,7 +27,6 @@ H2O -0.0364858227 -0.0160675916
H2O2 -0.0721186696 -0.0310657487 H2O2 -0.0721186696 -0.0310657487
H2S -0.2293728691 -0.0131299463 H2S -0.2293728691 -0.0131299463
H3COH -0.0641087935 -0.0234083920 H3COH -0.0641087935 -0.0234083920
H3CSH -0.2572885998 -0.0208586533
HCN -0.0585180297 -0.0169727834 HCN -0.0585180297 -0.0169727834
HCO -0.0629753162 -0.0214884420 HCO -0.0629753162 -0.0214884420
HCl -0.2345852938 -0.0184651797 HCl -0.2345852938 -0.0184651797

32
Data_DFT/data_LDA_vtz
View File

@ -1,6 +1,17 @@
Be -0.0327989598 -0.0327989598 Be -0.0327989598 -0.0327989598
BeH -0.0333801539 -0.0333801539 Cl -0.2716002787 -0.0303364272
C -0.0401180931 -0.0082170012 C -0.0401180931 -0.0082170012
F -0.0670869374 -0.0350413971
H -0.0000000000 -0.0000000000
Li -0.0252407586 -0.0252407586
Mg -0.2379278391 -0.1964955151
Na -0.2349287586 -0.1935836879
N -0.0449296695 -0.0125744500
O -0.0561024762 -0.0238187957
P -0.2454871270 -0.0100369599
Si -0.2347189528 -0.0062704310
S -0.2596834599 -0.0197274715
BeH -0.0333801539 -0.0333801539
C2H2 -0.0846907991 -0.0285670680 C2H2 -0.0846907991 -0.0285670680
C2H4 -0.0861738057 -0.0305819505 C2H4 -0.0861738057 -0.0305819505
C2H6 -0.0878086275 -0.0330794992 C2H6 -0.0878086275 -0.0330794992
@ -14,55 +25,44 @@ CN -0.0910279914 -0.0310474769
CO -0.1011619981 -0.0405239904 CO -0.1011619981 -0.0405239904
CO2 -0.1600466096 -0.0706050744 CO2 -0.1600466096 -0.0706050744
CS -0.3042301655 -0.0353892900 CS -0.3042301655 -0.0353892900
Cl -0.2716002787 -0.0303364272
Cl2 -0.5460300760 -0.0650948749 Cl2 -0.5460300760 -0.0650948749
ClF -0.3414703156 -0.0695192538 ClF -0.3416937299 -0.0696976163
ClO -0.3313872875 -0.0593748094 ClO -0.3313872875 -0.0593748094
F -0.0670869374 -0.0350413971
F2 -0.1365021988 -0.0732336749 F2 -0.1365021988 -0.0732336749
H -0.0000000000 -0.0000000000
H2CO -0.1022983288 -0.0437820557 H2CO -0.1022983288 -0.0437820557
H2O -0.0618798151 -0.0313983132 H2O -0.0618798151 -0.0313983132
H2O2 -0.1209514091 -0.0593992429 H2O2 -0.1209514091 -0.0593992429
H2S -0.2625301206 -0.0247925688 H2S -0.2625301206 -0.0247925688
H3COH -0.1046055790 -0.0467469333 H3COH -0.1046055790 -0.0467469333
H3CSH -0.3062867717 -0.0410707426 CH3SH -0.3062867717 -0.0410707426
HCN -0.0920116133 -0.0338793784 HCN -0.0920116133 -0.0338793784
HCO -0.1011986577 -0.0415562746 HCO -0.1011986577 -0.0415562746
HCl -0.2732842838 -0.0329631992 HCl -0.2732842838 -0.0329631992
HF -0.0702758722 -0.0390515788 HF -0.0702758722 -0.0390515788
HOCl -0.3334355943 -0.0622013870 HOCl -0.3334355943 -0.0622013870
Li -0.0252407586 -0.0252407586
Li2 -0.0505527036 -0.0505527036 Li2 -0.0505527036 -0.0505527036
LiF -0.0971317138 -0.0658197256 LiF -0.0971317138 -0.0658197256
LiH -0.0267228684 -0.0267228684 LiH -0.0267228684 -0.0267228684
Mg -0.2379278391 -0.1964955151
N -0.0449296695 -0.0125744500
N2 -0.0988053590 -0.0387037497 N2 -0.0988053590 -0.0387037497
N2H4 -0.1038666453 -0.0452949086 N2H4 -0.1038666453 -0.0452949086
NH -0.0480086507 -0.0170390457 NH -0.0480086507 -0.0170390457
NH2 -0.0506701293 -0.0207134036 NH2 -0.0506701293 -0.0207134036
NH3 -0.0527275152 -0.0237231901 NH3 -0.0527275152 -0.0237231901
NO -0.1075265106 -0.0462008929 NO -0.1075265106 -0.0462008929
Na -0.2349287586 -0.1935836879
Na2 -0.4677274364 -0.3850801760 Na2 -0.4677274364 -0.3850801760
NaCl -0.5102265837 -0.2285891276 NaCl -0.5102265837 -0.2285891276
O -0.0561024762 -0.0238187957
O2 -0.1157786835 -0.0534033907 O2 -0.1157786835 -0.0534033907
OH -0.0592857464 -0.0280217832 OH -0.0592857464 -0.0280217832
P -0.2454871270 -0.0100369599
P2 -0.4998236961 -0.0319527336 P2 -0.4998236961 -0.0319527336
PH2 -0.2487133414 -0.0156071588 PH2 -0.2487133414 -0.0156071588
PH3 -0.2494577700 -0.0176393280 PH3 -0.2494577700 -0.0176393280
S -0.2596834599 -0.0197274715
S2 -0.5235551985 -0.0460842388 S2 -0.5235551985 -0.0460842388
SO -0.3199384469 -0.0499824101 SO -0.3199384469 -0.0499824101
SO2 -0.3811127705 -0.0820619255 SO2 -0.3811127705 -0.0820619255
Si -0.2347189528 -0.0062704310
Si2 -0.4721940381 -0.0172961327 Si2 -0.4721940381 -0.0172961327
Si2H6 -0.4737710886 -0.0257169440 Si2H6 -0.4737710886 -0.0257169440
SiH2_1A1 -0.2328012114 -0.0086983106 SiH2_1A1 NaN NaN
SiH2_3B1 -0.2313789330 -0.0075890537 SiH2_3B1 NaN NaN
SiH3 -0.2362603214 -0.0110112545 SiH3 -0.2362603214 -0.0110112545
SiH4 -0.2369354578 -0.0131215091 SiH4 -0.2369354578 -0.0131215091
SiO -0.2975595719 -0.0389182995 SiO -0.2975595719 -0.0389182995

30
Data_DFT/data_PBE_vdz
View File

@ -1,6 +1,17 @@
Be -0.0373495444 -0.0373495444 Be -0.0373495444 -0.0373495444
BeH -0.0410353249 -0.0410353249 Cl -0.3885209083 -0.0560078694
C -0.0555290731 -0.0154408226 C -0.0555290731 -0.0154408226
F -0.1223201573 -0.0803409119
H 0.0000000000 0.0000000000
Li -0.0330698781 -0.0330698781
Mg -0.2896236416 -0.2609346054
Na -0.2785333650 -0.2497469380
N -0.0668413610 -0.0241885640
O -0.0939427871 -0.0513523073
P -0.3312195545 -0.0157751787
Si -0.3163287916 -0.0097428029
S -0.3584611026 -0.0345136617
BeH -0.0410353249 -0.0410353249
C2H2 -0.1449749881 -0.0671603762 C2H2 -0.1449749881 -0.0671603762
C2H4 -0.1513278397 -0.0737412090 C2H4 -0.1513278397 -0.0737412090
C2H6 -0.1584151508 -0.0811723311 C2H6 -0.1584151508 -0.0811723311
@ -14,55 +25,44 @@ CN -0.1500879138 -0.0703613330
CO -0.1726132269 -0.0919640581 CO -0.1726132269 -0.0919640581
CO2 -0.2831236534 -0.1616481462 CO2 -0.2831236534 -0.1616481462
CS -0.4329368116 -0.0703841291 CS -0.4329368116 -0.0703841291
Cl -0.3885209083 -0.0560078694
Cl2 -0.7871856722 -0.1227184008 Cl2 -0.7871856722 -0.1227184008
ClF -0.5211913520 -0.1475015946 ClF -0.5211913520 -0.1475015946
ClO -0.4957172706 -0.1218540945 ClO -0.4957172706 -0.1218540945
F -0.1223201573 -0.0803409119
F2 -0.2533785738 -0.1698863231 F2 -0.2533785738 -0.1698863231
H 0.0000000000 0.0000000000
H2CO -0.1821036470 -0.1020535445 H2CO -0.1821036470 -0.1020535445
H2O -0.1151843702 -0.0739483867 H2O -0.1151843702 -0.0739483867
H2O2 -0.2202808130 -0.1375984600 H2O2 -0.2202808130 -0.1375984600
H2S -0.3717446584 -0.0492649617 H2S -0.3717446584 -0.0492649617
H3COH -0.1907827429 -0.1110545651 H3COH -0.1907827429 -0.1110545651
H3CSH -0.4492819889 -0.0880480425 CH3SH -0.4492819889 -0.0880480425
HCN -0.1580317403 -0.0784949888 HCN -0.1580317403 -0.0784949888
HCO -0.1757336411 -0.0954157746 HCO -0.1757336411 -0.0954157746
HCl -0.3958443424 -0.0640517843 HCl -0.3958443424 -0.0640517843
HF -0.1336185503 -0.0921053995 HF -0.1336185503 -0.0921053995
HOCl -0.5036558536 -0.1302953182 HOCl -0.5036558536 -0.1302953182
Li -0.0330698781 -0.0330698781
Li2 -0.0673607104 -0.0673607104 Li2 -0.0673607104 -0.0673607104
LiF -0.1679773531 -0.1266139230 LiF -0.1679773531 -0.1266139230
LiH -0.0373274808 -0.0373274808 LiH -0.0373274808 -0.0373274808
Mg -0.2896236416 -0.2609346054
N -0.0668413610 -0.0241885640
N2 -0.1710255251 -0.0897902826 N2 -0.1710255251 -0.0897902826
N2H4 -0.1885832595 -0.1081508455 N2H4 -0.1885832595 -0.1081508455
NH -0.0791062491 -0.0377205891 NH -0.0791062491 -0.0377205891
NH2 -0.0893357924 -0.0487478190 NH2 -0.0893357924 -0.0487478190
NH3 -0.0977273295 -0.0575625902 NH3 -0.0977273295 -0.0575625902
NO -0.1874295428 -0.1053610308 NO -0.1874295428 -0.1053610308
Na -0.2785333650 -0.2497469380
Na2 -0.5577420799 -0.5000361560 Na2 -0.5577420799 -0.5000361560
NaCl -0.6776475844 -0.3171056901 NaCl -0.6776475844 -0.3171056901
O -0.0939427871 -0.0513523073
O2 -0.2036915694 -0.1205526547 O2 -0.2036915694 -0.1205526547
OH -0.1056053338 -0.0639339670 OH -0.1056053338 -0.0639339670
P -0.3312195545 -0.0157751787
P2 -0.6883597046 -0.0595575128 P2 -0.6883597046 -0.0595575128
PH2 -0.3449442313 -0.0310183698 PH2 -0.3449442313 -0.0310183698
PH3 -0.3499867422 -0.0366850358 PH3 -0.3499867422 -0.0366850358
S -0.3584611026 -0.0345136617
S2 -0.7311532954 -0.0845961237 S2 -0.7311532954 -0.0845961237
SO -0.4682625281 -0.1038642151 SO -0.4682625281 -0.1038642151
SO2 -0.5831776854 -0.1790800416 SO2 -0.5831776854 -0.1790800416
Si -0.3163287916 -0.0097428029
Si2 -0.6427586203 -0.0306099293 Si2 -0.6427586203 -0.0306099293
Si2H6 -0.6640790687 -0.0543639312 Si2H6 -0.6640790687 -0.0543639312
SiH2_1A1 -0.3228807680 -0.0182802113 SiH2_1A1 NaN NaN
SiH2_3B1 -0.3202698623 -0.0156271327 SiH2_3B1 NaN NaN
SiH3 -0.3285303494 -0.0232836139 SiH3 -0.3285303494 -0.0232836139
SiH4 -0.3334803690 -0.0287158979 SiH4 -0.3334803690 -0.0287158979
SiO -0.4311888674 -0.0836659882 SiO -0.4311888674 -0.0836659882

2
Data_DFT/data_PBE_vqz
View File

@ -9,6 +9,7 @@ CH2_1A1 -0.0299947781 -0.0055548334
CH2_3B1 -0.0290123543 -0.0045512961 CH2_3B1 -0.0290123543 -0.0045512961
CH3 -0.0300637798 -0.0059188867 CH3 -0.0300637798 -0.0059188867
CH3Cl -0.3362109603 -0.0231027974 CH3Cl -0.3362109603 -0.0231027974
CH3SH -0.3251738923 -0.0179824470
CH4 -0.0306484411 -0.0068537405 CH4 -0.0306484411 -0.0068537405
CN -0.0642640780 -0.0138051861 CN -0.0642640780 -0.0138051861
CO -0.0710644045 -0.0192981444 CO -0.0710644045 -0.0192981444
@ -26,7 +27,6 @@ H2O -0.0416065327 -0.0146987077
H2O2 -0.0824182367 -0.0284520627 H2O2 -0.0824182367 -0.0284520627
H2S -0.2946185471 -0.0112467882 H2S -0.2946185471 -0.0112467882
H3COH -0.0719417428 -0.0211220318 H3COH -0.0719417428 -0.0211220318
H3CSH -0.3251738923 -0.0179824470
HCN -0.0650928015 -0.0150039298 HCN -0.0650928015 -0.0150039298
HCO -0.0709511479 -0.0194389586 HCO -0.0709511479 -0.0194389586
HCl -0.3055208427 -0.0162991971 HCl -0.3055208427 -0.0162991971

32
Data_DFT/data_PBE_vtz
View File

@ -1,6 +1,17 @@
Be -0.0325306569 -0.0325306569 Be -0.0325306569 -0.0325306569
BeH -0.0331945924 -0.0331945924 Cl -0.3388054959 -0.0275037956
C -0.0411684378 -0.0064934805 C -0.0411684378 -0.0064934805
F -0.0753008898 -0.0355395040
H 0.0000000000 0.0000000000
Li -0.0238585092 -0.0238585092
Mg -0.2784696629 -0.2484175599
Na -0.2691503667 -0.2394291191
N -0.0468916519 -0.0102291243
O -0.0606110203 -0.0223520761
P -0.3015247321 -0.0074829792
Si -0.2855023506 -0.0045601889
S -0.3207860166 -0.0166550513
BeH -0.0331945924 -0.0331945924
C2H2 -0.0883732390 -0.0259435093 C2H2 -0.0883732390 -0.0259435093
C2H4 -0.0894688457 -0.0275858499 C2H4 -0.0894688457 -0.0275858499
C2H6 -0.0906831431 -0.0296264968 C2H6 -0.0906831431 -0.0296264968
@ -14,55 +25,44 @@ CN -0.0966230050 -0.0287792593
CO -0.1095163979 -0.0393579515 CO -0.1095163979 -0.0393579515
CO2 -0.1746428416 -0.0690569677 CO2 -0.1746428416 -0.0690569677
CS -0.3683411313 -0.0319566099 CS -0.3683411313 -0.0319566099
Cl -0.3388054959 -0.0275037956
Cl2 -0.6813286632 -0.0601464762 Cl2 -0.6813286632 -0.0601464762
ClF -0.4179615358 -0.0680536891 ClF -0.4182560263 -0.0681354064
ClO -0.4044993952 -0.0562403873 ClO -0.4044993952 -0.0562403873
F -0.0753008898 -0.0355395040
F2 -0.1540322978 -0.0751839636 F2 -0.1540322978 -0.0751839636
H 0.0000000000 0.0000000000
H2CO -0.1100983348 -0.0420315324 H2CO -0.1100983348 -0.0420315324
H2O -0.0674334833 -0.0305928982 H2O -0.0674334833 -0.0305928982
H2O2 -0.1321928738 -0.0580857532 H2O2 -0.1321928738 -0.0580857532
H2S -0.3241387118 -0.0219066781 H2S -0.3241387118 -0.0219066781
H3COH -0.1118310819 -0.0444610579 H3COH -0.1118310819 -0.0444610579
H3CSH -0.3695069357 -0.0366441645 CH3SH -0.3695069357 -0.0366441645
HCN -0.0977864159 -0.0316200817 HCN -0.0977864159 -0.0316200817
HCO -0.1091038503 -0.0399240074 HCO -0.1091038503 -0.0399240074
HCl -0.3407775618 -0.0302917498 HCl -0.3407775618 -0.0302917498
HF -0.0790432028 -0.0398935587 HF -0.0790432028 -0.0398935587
HOCl -0.4066943011 -0.0590760649 HOCl -0.4066943011 -0.0590760649
Li -0.0238585092 -0.0238585092
Li2 -0.0476676782 -0.0476676782 Li2 -0.0476676782 -0.0476676782
LiF -0.1040266425 -0.0648428704 LiF -0.1040266425 -0.0648428704
LiH -0.0251196239 -0.0251196239 LiH -0.0251196239 -0.0251196239
Mg -0.2784696629 -0.2484175599
N -0.0468916519 -0.0102291243
N2 -0.1065178723 -0.0369264156 N2 -0.1065178723 -0.0369264156
N2H4 -0.1105120995 -0.0422192119 N2H4 -0.1105120995 -0.0422192119
NH -0.0505967515 -0.0150244755 NH -0.0505967515 -0.0150244755
NH2 -0.0536156340 -0.0189025185 NH2 -0.0536156340 -0.0189025185
NH3 -0.0558408576 -0.0219794921 NH3 -0.0558408576 -0.0219794921
NO -0.1168990468 -0.0446282721 NO -0.1168990468 -0.0446282721
Na -0.2691503667 -0.2394291191
Na2 -0.5365325185 -0.4767537691 Na2 -0.5365325185 -0.4767537691
NaCl -0.6114192833 -0.2712689181 NaCl -0.6114192833 -0.2712689181
O -0.0606110203 -0.0223520761
O2 -0.1265823150 -0.0518050854 O2 -0.1265823150 -0.0518050854
OH -0.0644462185 -0.0269883043 OH -0.0644462185 -0.0269883043
P -0.3015247321 -0.0074829792
P2 -0.6131752059 -0.0277707943 P2 -0.6131752059 -0.0277707943
PH2 -0.3050601181 -0.0130259989 PH2 -0.3050601181 -0.0130259989
PH3 -0.3059083753 -0.0149938440 PH3 -0.3059083753 -0.0149938440
S -0.3207860166 -0.0166550513
S2 -0.6469358670 -0.0409170166 S2 -0.6469358670 -0.0409170166
SO -0.3871355659 -0.0467347673 SO -0.3871355659 -0.0467347673
SO2 -0.4552605964 -0.0793029681 SO2 -0.4552605964 -0.0793029681
Si -0.2855023506 -0.0045601889
Si2 -0.5740290921 -0.0140049717 Si2 -0.5740290921 -0.0140049717
Si2H6 -0.5757230504 -0.0215439598 Si2H6 -0.5757230504 -0.0215439598
SiH2_1A1 -0.2844021324 -0.0070843332 SiH2_1A1 NaN NaN
SiH2_3B1 -0.2829732592 -0.0059503541 SiH2_3B1 NaN NaN
SiH3 -0.2872501484 -0.0089573078 SiH3 -0.2872501484 -0.0089573078
SiH4 -0.2879162508 -0.0109089799 SiH4 -0.2879162508 -0.0109089799
SiO -0.3542920898 -0.0366347108 SiO -0.3542920898 -0.0366347108

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Data_DFT/data_QP_GE_klopper.tar
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Manuscript/G2-srDFT.pdf
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8
Manuscript/G2-srDFT.tex
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@ -581,15 +581,15 @@ Regarding the wave function chosen to define the local range-separation paramete
\begin{tabular}{llddddd} \begin{tabular}{llddddd}
\\ \\
\cline{3-6} \cline{3-6}
Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{Exp.} Molecule & Method & \tabc{cc-pVDZ} & \tabc{cc-pVTZ} & \tabc{cc-pVQZ} & \tabc{cc-pV5Z} & \tabc{$E_{QZ5Z}^{\infty}$}
\\ \\
\ce{O2} & exFCI & 105.2 & 114.5 & 118.0 &119.1 & 120.2\fnm[2] \\ \ce{O2} & exFCI & 105.2 & 114.5 & 118.0 &119.1 & 120.0 \\
\hline \hline
%%%%%%%% & exFCI+LDA & 111.8 & 117.2 & 120.0 &119.9 & \\ %%%%%%%% & exFCI+LDA & 111.8 & 117.2 & 120.0 &119.9 & \\
& exFCI+LDA-val & 112.4 & 118.4 & ----- &----- & \\ & exFCI+LDA-val & 112.4 & 118.4 & 120.2 &----- & \\
%%%%%%%%\hline %%%%%%%%\hline
%%%%%%%% & exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\ %%%%%%%% & exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\
& exFCI+PBE-val & 117.2 & 119.4 & ----- &----- & \\ & exFCI+PBE-val & 117.2 & 119.4 & 120.3 &----- & \\
\hline \hline
& exFCI+PBE-on-top & 115.0 & 118.4 & 120.2 & & \\ & exFCI+PBE-on-top & 115.0 & 118.4 & 120.2 & & \\
& exFCI+PBE-on-top-val & 116.1 & 119.4 & 120.5 & & \\ & exFCI+PBE-on-top-val & 116.1 & 119.4 & 120.5 & & \\