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updated data DFT for SiH2_1A1 and SiH2_3B1

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Emmanuel Giner 2019-03-27 13:32:06 +01:00
parent 8119906469
commit b111f66637
6 changed files with 12 additions and 12 deletions
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4
Big_data/vdz/data_LDA_vdz
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@ -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 NaN NaN SiH2_1A1 -0.2770785343 -0.0214967547
SiH2_3B1 NaN NaN SiH2_3B1 -0.2747277534 -0.0190260608
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

4
Big_data/vdz/data_PBE_vdz
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@ -61,8 +61,8 @@ SO2 -0.5831776854 -0.1790800416
Si -0.3163287916 -0.0097428029 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 NaN NaN SiH2_1A1 -0.3228807680 -0.0182802113
SiH2_3B1 NaN NaN SiH2_3B1 -0.3202698623 -0.0156271327
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

4
Big_data/vqz/data_LDA_vqz
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@ -61,8 +61,8 @@ SO2 -0.3014393007 -0.0445448605
Si -0.2242036412 -0.0030920144 Si -0.2242036412 -0.0030920144
Si2 -0.4497544981 -0.0088170087 Si2 -0.4497544981 -0.0088170087
Si2H6 -0.4463545366 -0.0121795688 Si2H6 -0.4463545366 -0.0121795688
SiH2_1A1 NaN NaN SiH2_1A1 -0.2184517625 -0.0041135456
SiH2_3B1 NaN NaN SiH2_3B1 -0.2175495369 -0.0034810085
SiH3 -0.2228388010 -0.0051119460 SiH3 -0.2228388010 -0.0051119460
SiH4 -0.2225532924 -0.0060466993 SiH4 -0.2225532924 -0.0060466993
SiO -0.2612306201 -0.0208146830 SiO -0.2612306201 -0.0208146830

4
Big_data/vqz/data_PBE_vqz
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@ -61,8 +61,8 @@ SO2 -0.3771947300 -0.0403339942
Si -0.2782040705 -0.0023024058 Si -0.2782040705 -0.0023024058
Si2 -0.5579772157 -0.0070053890 Si2 -0.5579772157 -0.0070053890
Si2H6 -0.5569365141 -0.0101399098 Si2H6 -0.5569365141 -0.0101399098
SiH2_1A1 NaN NaN SiH2_1A1 -0.2746496044 -0.0033834099
SiH2_3B1 NaN NaN SiH2_3B1 -0.2738695084 -0.0027802493
SiH3 -0.2779812881 -0.0041906696 SiH3 -0.2779812881 -0.0041906696
SiH4 -0.2780650968 -0.0050538603 SiH4 -0.2780650968 -0.0050538603
SiO -0.3208553523 -0.0185333513 SiO -0.3208553523 -0.0185333513

4
Big_data/vtz/data_LDA_vtz
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@ -61,8 +61,8 @@ SO2 -0.3811127705 -0.0820619255
Si -0.2347189528 -0.0062704310 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 NaN NaN SiH2_1A1 -0.2328012114 -0.0086983106
SiH2_3B1 NaN NaN SiH2_3B1 -0.2313789330 -0.0075890537
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

4
Big_data/vtz/data_PBE_vtz
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@ -61,8 +61,8 @@ SO2 -0.4552605964 -0.0793029681
Si -0.2855023506 -0.0045601889 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 NaN NaN SiH2_1A1 -0.2844021324 -0.0070843332
SiH2_3B1 NaN NaN SiH2_3B1 -0.2829732592 -0.0059503541
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