From b111f6663700f9989dd1d09d47b24c7df5b55bac Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Wed, 27 Mar 2019 13:32:06 +0100 Subject: [PATCH] updated data DFT for SiH2_1A1 and SiH2_3B1 --- Big_data/vdz/data_LDA_vdz | 4 ++-- Big_data/vdz/data_PBE_vdz | 4 ++-- Big_data/vqz/data_LDA_vqz | 4 ++-- Big_data/vqz/data_PBE_vqz | 4 ++-- Big_data/vtz/data_LDA_vtz | 4 ++-- Big_data/vtz/data_PBE_vtz | 4 ++-- 6 files changed, 12 insertions(+), 12 deletions(-) diff --git a/Big_data/vdz/data_LDA_vdz b/Big_data/vdz/data_LDA_vdz index ed19af4..c3e0cea 100644 --- a/Big_data/vdz/data_LDA_vdz +++ b/Big_data/vdz/data_LDA_vdz @@ -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 NaN NaN -SiH2_3B1 NaN NaN +SiH2_1A1 -0.2770785343 -0.0214967547 +SiH2_3B1 -0.2747277534 -0.0190260608 SiH3 -0.2833765038 -0.0270707189 SiH4 -0.2881451031 -0.0326034795 SiO -0.3779090216 -0.0791891674 diff --git a/Big_data/vdz/data_PBE_vdz b/Big_data/vdz/data_PBE_vdz index ebe253b..4dddd36 100644 --- a/Big_data/vdz/data_PBE_vdz +++ b/Big_data/vdz/data_PBE_vdz @@ -61,8 +61,8 @@ SO2 -0.5831776854 -0.1790800416 Si -0.3163287916 -0.0097428029 Si2 -0.6427586203 -0.0306099293 Si2H6 -0.6640790687 -0.0543639312 -SiH2_1A1 NaN NaN -SiH2_3B1 NaN NaN +SiH2_1A1 -0.3228807680 -0.0182802113 +SiH2_3B1 -0.3202698623 -0.0156271327 SiH3 -0.3285303494 -0.0232836139 SiH4 -0.3334803690 -0.0287158979 SiO -0.4311888674 -0.0836659882 diff --git a/Big_data/vqz/data_LDA_vqz b/Big_data/vqz/data_LDA_vqz index 45a5cf1..0327fe1 100644 --- a/Big_data/vqz/data_LDA_vqz +++ b/Big_data/vqz/data_LDA_vqz @@ -61,8 +61,8 @@ SO2 -0.3014393007 -0.0445448605 Si -0.2242036412 -0.0030920144 Si2 -0.4497544981 -0.0088170087 Si2H6 -0.4463545366 -0.0121795688 -SiH2_1A1 NaN NaN -SiH2_3B1 NaN NaN +SiH2_1A1 -0.2184517625 -0.0041135456 +SiH2_3B1 -0.2175495369 -0.0034810085 SiH3 -0.2228388010 -0.0051119460 SiH4 -0.2225532924 -0.0060466993 SiO -0.2612306201 -0.0208146830 diff --git a/Big_data/vqz/data_PBE_vqz b/Big_data/vqz/data_PBE_vqz index 7a82348..0a9af2b 100644 --- a/Big_data/vqz/data_PBE_vqz +++ b/Big_data/vqz/data_PBE_vqz @@ -61,8 +61,8 @@ SO2 -0.3771947300 -0.0403339942 Si -0.2782040705 -0.0023024058 Si2 -0.5579772157 -0.0070053890 Si2H6 -0.5569365141 -0.0101399098 -SiH2_1A1 NaN NaN -SiH2_3B1 NaN NaN +SiH2_1A1 -0.2746496044 -0.0033834099 +SiH2_3B1 -0.2738695084 -0.0027802493 SiH3 -0.2779812881 -0.0041906696 SiH4 -0.2780650968 -0.0050538603 SiO -0.3208553523 -0.0185333513 diff --git a/Big_data/vtz/data_LDA_vtz b/Big_data/vtz/data_LDA_vtz index 936d678..703031e 100644 --- a/Big_data/vtz/data_LDA_vtz +++ b/Big_data/vtz/data_LDA_vtz @@ -61,8 +61,8 @@ SO2 -0.3811127705 -0.0820619255 Si -0.2347189528 -0.0062704310 Si2 -0.4721940381 -0.0172961327 Si2H6 -0.4737710886 -0.0257169440 -SiH2_1A1 NaN NaN -SiH2_3B1 NaN NaN +SiH2_1A1 -0.2328012114 -0.0086983106 +SiH2_3B1 -0.2313789330 -0.0075890537 SiH3 -0.2362603214 -0.0110112545 SiH4 -0.2369354578 -0.0131215091 SiO -0.2975595719 -0.0389182995 diff --git a/Big_data/vtz/data_PBE_vtz b/Big_data/vtz/data_PBE_vtz index 10bac11..4c94385 100644 --- a/Big_data/vtz/data_PBE_vtz +++ b/Big_data/vtz/data_PBE_vtz @@ -61,8 +61,8 @@ SO2 -0.4552605964 -0.0793029681 Si -0.2855023506 -0.0045601889 Si2 -0.5740290921 -0.0140049717 Si2H6 -0.5757230504 -0.0215439598 -SiH2_1A1 NaN NaN -SiH2_3B1 NaN NaN +SiH2_1A1 -0.2844021324 -0.0070843332 +SiH2_3B1 -0.2829732592 -0.0059503541 SiH3 -0.2872501484 -0.0089573078 SiH4 -0.2879162508 -0.0109089799 SiO -0.3542920898 -0.0366347108