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Mickaël Véril 2019-09-17 15:32:49 +02:00
parent 40059dde0e
commit bebaa45c09
2 changed files with 16 additions and 19 deletions
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5
static/data/structures/water.xyz Normal file
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1 1 A_1 C_2V,CC3,aug-cc-pVTZ
H 0.7493682 0.0000000 0.4424329
O 0.0000000 0.0000000 -0.1653507
H -0.7493682 0.0000000 0.4424329

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static/data/water_aug-cc-pVDZ_CC3.dat
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# title : Water
# code : Dalton
# method : CC3
# basis : aug-cc-pVDZ,gaussian
# method : CC3,aug-cc-pVDZ
# ZPE : B3LYP,6-31+G*
# doi : 10.1021/acs.jctc.8b00406
# start end data
################################################# ################################################ #########################
# Spin number Symm geom Spin number Symm geom E_abs Delta_ZPE E_Fluo
1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 1 1 B_1 C2V,CC3,aug-cc-pVTZ,gaussian 7.51
1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 1 1 A_2 C2V,CC3,aug-cc-pVTZ,gaussian 9.29
1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 1 2 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 9.92
1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 1 3 B_1 C2V,CC3,aug-cc-pVTZ,gaussian 7.13
1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 3 1 A_2 C2V,CC3,aug-cc-pVTZ,gaussian 9.12
1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 3 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian 9.47
#XYZ
3
1 1 A_1 C2V,CC3,aug-cc-pVTZ,gaussian
H 0.7493682 0.0000000 0.4424329
O 0.0000000 0.0000000 -0.1653507
H -0.7493682 0.0000000 0.4424329
# start end data
########################################## ########################################## #######################
# Spin number Symm geom Spin number Symm geom E_abs Delta_ZPE E_Fluo
1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 1 B_1 C_2V,CC3,aug-cc-pVTZ 7.51
1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 1 A_2 C_2V,CC3,aug-cc-pVTZ 9.29
1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 2 A_1 C_2V,CC3,aug-cc-pVTZ 9.92
1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 3 B_1 C_2V,CC3,aug-cc-pVTZ 7.13
1 1 A_1 C_2V,CC3,aug-cc-pVTZ 3 1 A_2 C_2V,CC3,aug-cc-pVTZ 9.12
1 1 A_1 C_2V,CC3,aug-cc-pVTZ 3 1 A_1 C_2V,CC3,aug-cc-pVTZ 9.47