Merge branch 'master' of https://github.com/pfloos/srDFT_G2
This commit is contained in:
commit
874da225c0
@ -1,6 +1,17 @@
|
||||
Be -14.57233763095975
|
||||
BeH -15.14944105168636
|
||||
Cl -459.4671805871486
|
||||
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
|
||||
C2H4 -78.04007549141934
|
||||
C2H6 -79.23490630991868
|
||||
@ -14,51 +25,40 @@ CN -92.19643276876862
|
||||
CO -112.7490226770811
|
||||
CO2 -187.6505541073124
|
||||
CS -435.3295163334384
|
||||
Cl -459.4671805871486
|
||||
Cl2 -918.9609463729460
|
||||
ClF -558.8441089581622
|
||||
ClO -534.2511260050380
|
||||
F -99.37186194017748
|
||||
F2 -198.6875949837574
|
||||
H -0.4992784034195832
|
||||
H2CO -113.8764549841933
|
||||
H2O -76.02652628003464
|
||||
H2O2 -150.7842105444468
|
||||
H2S -398.6945595492011
|
||||
H3COH -115.0491170646377
|
||||
H3CSH -437.7255345912816
|
||||
CH3SH -437.7255345912816
|
||||
HCN -92.88339434576352
|
||||
HCO -113.2535258863265
|
||||
HCl -460.0894235831447
|
||||
HF -100.0193125151421
|
||||
HOCl -534.8727072271466
|
||||
Li -7.432419879674312
|
||||
Li2 -14.86982098302954
|
||||
LiF -106.9451229522251
|
||||
LiH -7.983683496756070
|
||||
Mg -199.6082970287379
|
||||
N -54.38841423703824
|
||||
N2 -108.9539745907070
|
||||
N2H4 -111.1860522419988
|
||||
NH -54.95942922664231
|
||||
NH2 -55.56260364644868
|
||||
NH3 -56.19550776567755
|
||||
NO -129.2535768586835
|
||||
Na -161.8530266435598
|
||||
Na2 -323.7040563975581
|
||||
NaCl -621.4336177391896
|
||||
O -74.78751307466443
|
||||
O2 -149.6082988699372
|
||||
OH -75.38981150133118
|
||||
P -340.7090141166056
|
||||
P2 -681.4656970633152
|
||||
PH2 -341.8674853239523
|
||||
PH3 -342.4703440857542
|
||||
S -397.4928397494306
|
||||
S2 -795.0493355261214
|
||||
SO -472.3325188309178
|
||||
SO2 -547.1786171115622
|
||||
Si -288.8464369232282
|
||||
Si2 -577.7563198549419
|
||||
Si2H6 -581.3390743613608
|
||||
SiH2_1A1 -290.0186293380384
|
||||
|
||||
@ -9,6 +9,7 @@ CH2_1A1 -38.89448293559193
|
||||
CH2_3B1 -38.93448751584025
|
||||
CH3 -39.57558681782810
|
||||
CH3Cl -499.1543280993102
|
||||
CH3SH -437.7636027344979
|
||||
CH4 -40.21601918888557
|
||||
CN -92.22419264435091
|
||||
CO -112.7884861931737
|
||||
@ -26,7 +27,6 @@ H2O -76.06438613129674
|
||||
H2O2 -150.8483909003512
|
||||
H2S -398.7177323757796
|
||||
H3COH -115.0983986400604
|
||||
H3CSH -437.7636027344979
|
||||
HCN -92.91456547575764
|
||||
HCO -113.2955410939483
|
||||
HCl -460.1110660575816
|
||||
|
||||
@ -1,6 +1,17 @@
|
||||
Be -14.57287346825271
|
||||
BeH -15.15206343502708
|
||||
Cl -459.4798365835574
|
||||
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
|
||||
C2H4 -78.06379821004553
|
||||
C2H6 -79.25955458416693
|
||||
@ -14,51 +25,40 @@ CN -92.21791957830477
|
||||
CO -112.7800150875000
|
||||
CO2 -187.7065977685389
|
||||
CS -435.3523858921484
|
||||
Cl -459.4798365835574
|
||||
Cl2 -918.9983349505171
|
||||
ClF -558.9001225353065
|
||||
ClO -534.2964876399504
|
||||
F -99.40093527229371
|
||||
F2 -198.7548734618071
|
||||
H -0.4998098113018435
|
||||
H2CO -113.9117970698719
|
||||
H2O -76.05674561035146
|
||||
H2O2 -150.8360942994446
|
||||
H2S -398.7127820525490
|
||||
H3COH -115.0889211523879
|
||||
H3CSH -437.7562436496634
|
||||
CH3SH -437.7562436496634
|
||||
HCN -92.90824524729561
|
||||
HCO -113.2867026835059
|
||||
HCl -460.1066813309198
|
||||
HF -100.0578909663864
|
||||
HOCl -534.9187937925880
|
||||
Li -7.432678855856072
|
||||
Li2 -14.87158417233550
|
||||
LiF -106.9801204660351
|
||||
LiH -7.986647754419305
|
||||
Mg -199.6133474138453
|
||||
N -54.39735784511185
|
||||
N2 -108.9832538669589
|
||||
N2H4 -111.2236093061437
|
||||
NH -54.97327941489279
|
||||
NH2 -55.58064355849948
|
||||
NH3 -56.21735962068936
|
||||
NO -129.2889183157608
|
||||
Na -161.8579959440227
|
||||
Na2 -323.7145598827865
|
||||
NaCl -621.4535390473015
|
||||
O -74.80564442257051
|
||||
O2 -149.6527978586321
|
||||
OH -75.41418409285936
|
||||
P -340.7159838199397
|
||||
P2 -681.4895770486576
|
||||
PH2 -341.8813296277357
|
||||
PH3 -342.4871626164872
|
||||
S -397.5036123554730
|
||||
S2 -795.0810068096927
|
||||
SO -472.3845097372063
|
||||
SO2 -547.2856189439703
|
||||
Si -288.8521514957108
|
||||
Si2 -577.7737250529183
|
||||
Si2H6 -581.3708507653093
|
||||
SiH2_1A1 -290.0303049379488
|
||||
|
||||
@ -9,6 +9,7 @@ CH2_1A1 -0.0733685936 -0.0334430481
|
||||
CH2_3B1 -0.0696814826 -0.0294754138
|
||||
CH3 -0.0772184257 -0.0375315173
|
||||
CH3Cl -0.4085558624 -0.1024556819
|
||||
CH3SH -0.3917610816 -0.0895730926
|
||||
CH4 -0.0829283779 -0.0435796469
|
||||
CN -0.1479971196 -0.0667298520
|
||||
CO -0.1654273215 -0.0836124285
|
||||
@ -26,7 +27,6 @@ H2O -0.1083279486 -0.0669620722
|
||||
H2O2 -0.2069200812 -0.1240032674
|
||||
H2S -0.3141739560 -0.0517443352
|
||||
H3COH -0.1839785398 -0.1031916885
|
||||
H3CSH -0.3917610816 -0.0895730926
|
||||
HCN -0.1545741837 -0.0738160602
|
||||
HCO -0.1691790677 -0.0877240197
|
||||
HCl -0.3310497494 -0.0647475685
|
||||
@ -61,8 +61,8 @@ SO2 -0.5086885425 -0.1644435016
|
||||
Si -0.2715108952 -0.0131871202
|
||||
Si2 -0.5507656768 -0.0356397461
|
||||
Si2H6 -0.5724035623 -0.0610019011
|
||||
SiH2_1A1 -0.2770785343 -0.0214967547
|
||||
SiH2_3B1 -0.2747277534 -0.0190260608
|
||||
SiH2_1A1 NaN NaN
|
||||
SiH2_3B1 NaN NaN
|
||||
SiH3 -0.2833765038 -0.0270707189
|
||||
SiH4 -0.2881451031 -0.0326034795
|
||||
SiO -0.3779090216 -0.0791891674
|
||||
|
||||
@ -9,6 +9,7 @@ CH2_1A1 -0.0273506173 -0.0064476154
|
||||
CH2_3B1 -0.0263060521 -0.0054322983
|
||||
CH3 -0.0273519911 -0.0068686778
|
||||
CH3Cl -0.2626543069 -0.0262658191
|
||||
CH3SH -0.2572885998 -0.0208586533
|
||||
CH4 -0.0279868497 -0.0078736192
|
||||
CN -0.0576936373 -0.0157170722
|
||||
CO -0.0630029244 -0.0212213553
|
||||
@ -26,7 +27,6 @@ H2O -0.0364858227 -0.0160675916
|
||||
H2O2 -0.0721186696 -0.0310657487
|
||||
H2S -0.2293728691 -0.0131299463
|
||||
H3COH -0.0641087935 -0.0234083920
|
||||
H3CSH -0.2572885998 -0.0208586533
|
||||
HCN -0.0585180297 -0.0169727834
|
||||
HCO -0.0629753162 -0.0214884420
|
||||
HCl -0.2345852938 -0.0184651797
|
||||
|
||||
@ -1,6 +1,17 @@
|
||||
Be -0.0327989598 -0.0327989598
|
||||
BeH -0.0333801539 -0.0333801539
|
||||
Cl -0.2716002787 -0.0303364272
|
||||
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
|
||||
C2H4 -0.0861738057 -0.0305819505
|
||||
C2H6 -0.0878086275 -0.0330794992
|
||||
@ -14,55 +25,44 @@ CN -0.0910279914 -0.0310474769
|
||||
CO -0.1011619981 -0.0405239904
|
||||
CO2 -0.1600466096 -0.0706050744
|
||||
CS -0.3042301655 -0.0353892900
|
||||
Cl -0.2716002787 -0.0303364272
|
||||
Cl2 -0.5460300760 -0.0650948749
|
||||
ClF -0.3414703156 -0.0695192538
|
||||
ClF -0.3416937299 -0.0696976163
|
||||
ClO -0.3313872875 -0.0593748094
|
||||
F -0.0670869374 -0.0350413971
|
||||
F2 -0.1365021988 -0.0732336749
|
||||
H -0.0000000000 -0.0000000000
|
||||
H2CO -0.1022983288 -0.0437820557
|
||||
H2O -0.0618798151 -0.0313983132
|
||||
H2O2 -0.1209514091 -0.0593992429
|
||||
H2S -0.2625301206 -0.0247925688
|
||||
H3COH -0.1046055790 -0.0467469333
|
||||
H3CSH -0.3062867717 -0.0410707426
|
||||
CH3SH -0.3062867717 -0.0410707426
|
||||
HCN -0.0920116133 -0.0338793784
|
||||
HCO -0.1011986577 -0.0415562746
|
||||
HCl -0.2732842838 -0.0329631992
|
||||
HF -0.0702758722 -0.0390515788
|
||||
HOCl -0.3334355943 -0.0622013870
|
||||
Li -0.0252407586 -0.0252407586
|
||||
Li2 -0.0505527036 -0.0505527036
|
||||
LiF -0.0971317138 -0.0658197256
|
||||
LiH -0.0267228684 -0.0267228684
|
||||
Mg -0.2379278391 -0.1964955151
|
||||
N -0.0449296695 -0.0125744500
|
||||
N2 -0.0988053590 -0.0387037497
|
||||
N2H4 -0.1038666453 -0.0452949086
|
||||
NH -0.0480086507 -0.0170390457
|
||||
NH2 -0.0506701293 -0.0207134036
|
||||
NH3 -0.0527275152 -0.0237231901
|
||||
NO -0.1075265106 -0.0462008929
|
||||
Na -0.2349287586 -0.1935836879
|
||||
Na2 -0.4677274364 -0.3850801760
|
||||
NaCl -0.5102265837 -0.2285891276
|
||||
O -0.0561024762 -0.0238187957
|
||||
O2 -0.1157786835 -0.0534033907
|
||||
OH -0.0592857464 -0.0280217832
|
||||
P -0.2454871270 -0.0100369599
|
||||
P2 -0.4998236961 -0.0319527336
|
||||
PH2 -0.2487133414 -0.0156071588
|
||||
PH3 -0.2494577700 -0.0176393280
|
||||
S -0.2596834599 -0.0197274715
|
||||
S2 -0.5235551985 -0.0460842388
|
||||
SO -0.3199384469 -0.0499824101
|
||||
SO2 -0.3811127705 -0.0820619255
|
||||
Si -0.2347189528 -0.0062704310
|
||||
Si2 -0.4721940381 -0.0172961327
|
||||
Si2H6 -0.4737710886 -0.0257169440
|
||||
SiH2_1A1 -0.2328012114 -0.0086983106
|
||||
SiH2_3B1 -0.2313789330 -0.0075890537
|
||||
SiH2_1A1 NaN NaN
|
||||
SiH2_3B1 NaN NaN
|
||||
SiH3 -0.2362603214 -0.0110112545
|
||||
SiH4 -0.2369354578 -0.0131215091
|
||||
SiO -0.2975595719 -0.0389182995
|
||||
|
||||
@ -1,6 +1,17 @@
|
||||
Be -0.0373495444 -0.0373495444
|
||||
BeH -0.0410353249 -0.0410353249
|
||||
Cl -0.3885209083 -0.0560078694
|
||||
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
|
||||
C2H4 -0.1513278397 -0.0737412090
|
||||
C2H6 -0.1584151508 -0.0811723311
|
||||
@ -14,55 +25,44 @@ CN -0.1500879138 -0.0703613330
|
||||
CO -0.1726132269 -0.0919640581
|
||||
CO2 -0.2831236534 -0.1616481462
|
||||
CS -0.4329368116 -0.0703841291
|
||||
Cl -0.3885209083 -0.0560078694
|
||||
Cl2 -0.7871856722 -0.1227184008
|
||||
ClF -0.5211913520 -0.1475015946
|
||||
ClO -0.4957172706 -0.1218540945
|
||||
F -0.1223201573 -0.0803409119
|
||||
F2 -0.2533785738 -0.1698863231
|
||||
H 0.0000000000 0.0000000000
|
||||
H2CO -0.1821036470 -0.1020535445
|
||||
H2O -0.1151843702 -0.0739483867
|
||||
H2O2 -0.2202808130 -0.1375984600
|
||||
H2S -0.3717446584 -0.0492649617
|
||||
H3COH -0.1907827429 -0.1110545651
|
||||
H3CSH -0.4492819889 -0.0880480425
|
||||
CH3SH -0.4492819889 -0.0880480425
|
||||
HCN -0.1580317403 -0.0784949888
|
||||
HCO -0.1757336411 -0.0954157746
|
||||
HCl -0.3958443424 -0.0640517843
|
||||
HF -0.1336185503 -0.0921053995
|
||||
HOCl -0.5036558536 -0.1302953182
|
||||
Li -0.0330698781 -0.0330698781
|
||||
Li2 -0.0673607104 -0.0673607104
|
||||
LiF -0.1679773531 -0.1266139230
|
||||
LiH -0.0373274808 -0.0373274808
|
||||
Mg -0.2896236416 -0.2609346054
|
||||
N -0.0668413610 -0.0241885640
|
||||
N2 -0.1710255251 -0.0897902826
|
||||
N2H4 -0.1885832595 -0.1081508455
|
||||
NH -0.0791062491 -0.0377205891
|
||||
NH2 -0.0893357924 -0.0487478190
|
||||
NH3 -0.0977273295 -0.0575625902
|
||||
NO -0.1874295428 -0.1053610308
|
||||
Na -0.2785333650 -0.2497469380
|
||||
Na2 -0.5577420799 -0.5000361560
|
||||
NaCl -0.6776475844 -0.3171056901
|
||||
O -0.0939427871 -0.0513523073
|
||||
O2 -0.2036915694 -0.1205526547
|
||||
OH -0.1056053338 -0.0639339670
|
||||
P -0.3312195545 -0.0157751787
|
||||
P2 -0.6883597046 -0.0595575128
|
||||
PH2 -0.3449442313 -0.0310183698
|
||||
PH3 -0.3499867422 -0.0366850358
|
||||
S -0.3584611026 -0.0345136617
|
||||
S2 -0.7311532954 -0.0845961237
|
||||
SO -0.4682625281 -0.1038642151
|
||||
SO2 -0.5831776854 -0.1790800416
|
||||
Si -0.3163287916 -0.0097428029
|
||||
Si2 -0.6427586203 -0.0306099293
|
||||
Si2H6 -0.6640790687 -0.0543639312
|
||||
SiH2_1A1 -0.3228807680 -0.0182802113
|
||||
SiH2_3B1 -0.3202698623 -0.0156271327
|
||||
SiH2_1A1 NaN NaN
|
||||
SiH2_3B1 NaN NaN
|
||||
SiH3 -0.3285303494 -0.0232836139
|
||||
SiH4 -0.3334803690 -0.0287158979
|
||||
SiO -0.4311888674 -0.0836659882
|
||||
|
||||
@ -9,6 +9,7 @@ CH2_1A1 -0.0299947781 -0.0055548334
|
||||
CH2_3B1 -0.0290123543 -0.0045512961
|
||||
CH3 -0.0300637798 -0.0059188867
|
||||
CH3Cl -0.3362109603 -0.0231027974
|
||||
CH3SH -0.3251738923 -0.0179824470
|
||||
CH4 -0.0306484411 -0.0068537405
|
||||
CN -0.0642640780 -0.0138051861
|
||||
CO -0.0710644045 -0.0192981444
|
||||
@ -26,7 +27,6 @@ H2O -0.0416065327 -0.0146987077
|
||||
H2O2 -0.0824182367 -0.0284520627
|
||||
H2S -0.2946185471 -0.0112467882
|
||||
H3COH -0.0719417428 -0.0211220318
|
||||
H3CSH -0.3251738923 -0.0179824470
|
||||
HCN -0.0650928015 -0.0150039298
|
||||
HCO -0.0709511479 -0.0194389586
|
||||
HCl -0.3055208427 -0.0162991971
|
||||
|
||||
@ -1,6 +1,17 @@
|
||||
Be -0.0325306569 -0.0325306569
|
||||
BeH -0.0331945924 -0.0331945924
|
||||
Cl -0.3388054959 -0.0275037956
|
||||
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
|
||||
C2H4 -0.0894688457 -0.0275858499
|
||||
C2H6 -0.0906831431 -0.0296264968
|
||||
@ -14,55 +25,44 @@ CN -0.0966230050 -0.0287792593
|
||||
CO -0.1095163979 -0.0393579515
|
||||
CO2 -0.1746428416 -0.0690569677
|
||||
CS -0.3683411313 -0.0319566099
|
||||
Cl -0.3388054959 -0.0275037956
|
||||
Cl2 -0.6813286632 -0.0601464762
|
||||
ClF -0.4179615358 -0.0680536891
|
||||
ClF -0.4182560263 -0.0681354064
|
||||
ClO -0.4044993952 -0.0562403873
|
||||
F -0.0753008898 -0.0355395040
|
||||
F2 -0.1540322978 -0.0751839636
|
||||
H 0.0000000000 0.0000000000
|
||||
H2CO -0.1100983348 -0.0420315324
|
||||
H2O -0.0674334833 -0.0305928982
|
||||
H2O2 -0.1321928738 -0.0580857532
|
||||
H2S -0.3241387118 -0.0219066781
|
||||
H3COH -0.1118310819 -0.0444610579
|
||||
H3CSH -0.3695069357 -0.0366441645
|
||||
CH3SH -0.3695069357 -0.0366441645
|
||||
HCN -0.0977864159 -0.0316200817
|
||||
HCO -0.1091038503 -0.0399240074
|
||||
HCl -0.3407775618 -0.0302917498
|
||||
HF -0.0790432028 -0.0398935587
|
||||
HOCl -0.4066943011 -0.0590760649
|
||||
Li -0.0238585092 -0.0238585092
|
||||
Li2 -0.0476676782 -0.0476676782
|
||||
LiF -0.1040266425 -0.0648428704
|
||||
LiH -0.0251196239 -0.0251196239
|
||||
Mg -0.2784696629 -0.2484175599
|
||||
N -0.0468916519 -0.0102291243
|
||||
N2 -0.1065178723 -0.0369264156
|
||||
N2H4 -0.1105120995 -0.0422192119
|
||||
NH -0.0505967515 -0.0150244755
|
||||
NH2 -0.0536156340 -0.0189025185
|
||||
NH3 -0.0558408576 -0.0219794921
|
||||
NO -0.1168990468 -0.0446282721
|
||||
Na -0.2691503667 -0.2394291191
|
||||
Na2 -0.5365325185 -0.4767537691
|
||||
NaCl -0.6114192833 -0.2712689181
|
||||
O -0.0606110203 -0.0223520761
|
||||
O2 -0.1265823150 -0.0518050854
|
||||
OH -0.0644462185 -0.0269883043
|
||||
P -0.3015247321 -0.0074829792
|
||||
P2 -0.6131752059 -0.0277707943
|
||||
PH2 -0.3050601181 -0.0130259989
|
||||
PH3 -0.3059083753 -0.0149938440
|
||||
S -0.3207860166 -0.0166550513
|
||||
S2 -0.6469358670 -0.0409170166
|
||||
SO -0.3871355659 -0.0467347673
|
||||
SO2 -0.4552605964 -0.0793029681
|
||||
Si -0.2855023506 -0.0045601889
|
||||
Si2 -0.5740290921 -0.0140049717
|
||||
Si2H6 -0.5757230504 -0.0215439598
|
||||
SiH2_1A1 -0.2844021324 -0.0070843332
|
||||
SiH2_3B1 -0.2829732592 -0.0059503541
|
||||
SiH2_1A1 NaN NaN
|
||||
SiH2_3B1 NaN NaN
|
||||
SiH3 -0.2872501484 -0.0089573078
|
||||
SiH4 -0.2879162508 -0.0109089799
|
||||
SiO -0.3542920898 -0.0366347108
|
||||
|
||||
Binary file not shown.
Binary file not shown.
@ -581,29 +581,37 @@ Regarding the wave function chosen to define the local range-separation paramete
|
||||
\begin{tabular}{llddddd}
|
||||
\\
|
||||
\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
|
||||
%%%%%%%% & 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 &120.4 & \\
|
||||
%%%%%%%%\hline
|
||||
%%%%%%%% & 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 &120.4 & \\
|
||||
\hline
|
||||
& exFCI+PBE-on-top & 115.0 & 118.4 & 120.2 & & \\
|
||||
& exFCI+PBE-on-top-val & 116.1 & 119.4 & 120.5 & & \\
|
||||
& (FC)CCSD(T) & 103.9 & 113.6 & ----- & ----- & 120.5 \\
|
||||
& ex (FC)CCSD(T)+LDA-val & 110.6 & 117.2 & ----- & ----- & \\
|
||||
& ex (FC)CCSD(T)+PBE-val & 115.1 & 118.0 & ----- & ----- & \\
|
||||
\hline
|
||||
%%%%%%%% & exFCI+PBE-on-top & 115.0 & 118.4 & 120.2 & & \\
|
||||
%%%%%%%% & exFCI+PBE-on-top-val & 116.1 & 119.4 & 120.5 & & \\
|
||||
\\
|
||||
\ce{F2} & exFCI & 27.5 & 35.4 & 37.5 & 38.0 & 38.2\fnm[2] \\
|
||||
\ce{F2} & exFCI & 26.7 & ---- & ---- & ---- & ---- \\
|
||||
\hline
|
||||
& exFCI+LDA & 30.8 & 37.0 & 38.7 & 38.7 & \\
|
||||
& exFCI+LDA-val & 31.1 & 37.5 & 38.8 & 38.8 & \\
|
||||
%%%%%%%% & exFCI+LDA & 30.8 & 37.0 & 38.7 & 38.7 & \\
|
||||
& exFCI+LDA-val & 30.4 & ---- & ---- & ---- & \\
|
||||
%%%%%%%% \hline
|
||||
%%%%%%%% & exFCI+PBE & 33.3 & 37.8 & 38.8 & 38.7 & \\
|
||||
& exFCI+PBE -val & 33.1 & ---- & ---- & ---- & \\
|
||||
\hline
|
||||
& exFCI+PBE & 33.3 & 37.8 & 38.8 & 38.7 & \\
|
||||
& exFCI+PBE -val & 33.7 & 38.2 & 39.0 & 38.8 & \\
|
||||
%%%%%%%% & exFCI+PBE-on-top& 32.1 & 37.5 & 38.7 & 38.7 & \\
|
||||
%%%%%%%% & exFCI+PBE-on-top-val & 32.4 & 37.8 & 38.8 & 38.8 & \\
|
||||
\hline
|
||||
& exFCI+PBE-on-top& 32.1 & 37.5 & 38.7 & 38.7 & \\
|
||||
& exFCI+PBE-on-top-val & 32.4 & 37.8 & 38.8 & 38.8 & \\
|
||||
& (FC)CCSD(T) & 25.7 & 34.4 & ----- & ----- & 38.8 \\
|
||||
& ex (FC)CCSD(T)+LDA-val & 29.2 & 36.5 & ----- & ----- & \\
|
||||
& ex (FC)CCSD(T)+PBE-val & 31.5 & 37.1 & ----- & ----- & \\
|
||||
|
||||
\end{tabular}
|
||||
\end{ruledtabular}
|
||||
|
||||
@ -22,7 +22,7 @@ H2O 973.05 974.94
|
||||
H2O2 1124.05 1126.34
|
||||
H2S 766.92 768.72
|
||||
H3COH 2141.49 2147.84
|
||||
H3CSH 4016.15 4038.49
|
||||
H3CSH 1981.10 1987.63
|
||||
HCN 1303.41 1310.97
|
||||
HCO 1164.33 1169.59
|
||||
HCl 448.52 449.58
|
||||
@ -47,8 +47,8 @@ PH3 1010.33 1012.24
|
||||
S2 431.42 433.94
|
||||
SO 526.33 528.72
|
||||
SO2 1086.86 1091.61
|
||||
Si2 431.42 433.94
|
||||
Si2H6 2626.11 2631.54
|
||||
Si2 307.15 307.75
|
||||
Si2H6 2240.41 2240.54
|
||||
SiH2_1A1 642.99 643.11
|
||||
SiH2_3B1 557.56 555.72
|
||||
SiH3 954.30 953.44
|
||||
|
||||
@ -22,7 +22,7 @@ H2O 973.05 974.94
|
||||
H2O2 1124.05 1126.34
|
||||
H2S 766.92 768.72
|
||||
H3COH 2141.49 2147.84
|
||||
H3CSH 4016.15 4038.49
|
||||
H3CSH 1981.10 1987.63
|
||||
HCN 1303.41 1310.97
|
||||
HCO 1164.33 1169.59
|
||||
HCl 448.52 449.58
|
||||
@ -47,8 +47,8 @@ PH3 1010.33 1012.24
|
||||
S2 431.42 433.94
|
||||
SO 526.33 528.72
|
||||
SO2 1086.86 1091.61
|
||||
Si2 431.42 433.94
|
||||
Si2H6 2626.11 2631.54
|
||||
Si2 307.15 307.75
|
||||
Si2H6 2240.41 2240.54
|
||||
SiH2_1A1 642.99 643.11
|
||||
SiH2_3B1 557.56 555.72
|
||||
SiH3 954.30 953.44
|
||||
|
||||
Loading…
Reference in New Issue
Block a user