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Add aug-cc-pVTZ data

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This commit is contained in:
Mickaël Véril 2019-08-31 16:48:08 +02:00
parent 35756b2e63
commit 86163a9f56
4 changed files with 60 additions and 0 deletions
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15
content/data/water_aug-cc-pVTZ_CC3.dat Normal file
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# title : Water
# code :
# method : CC3
# basis : aug-cc-pVTZ,gaussian
# doi : 10.1021/acs.jctc.8b00406
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_vert
1 1 A_1 1 1 B_1 7.60
1 1 A_1 1 1 A_2 9.38
1 1 A_1 1 2 A_1 9.97
1 1 A_1 1 3 B_1 7.23
1 1 A_1 3 1 A_2 9.22
1 1 A_1 3 1 A_1 9.52

15
content/data/water_aug-cc-pVTZ_CCSDT.dat Normal file
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# title : Water
# code :
# method : CCSDT
# basis : aug-cc-pVTZ,gaussian
# doi : 10.1021/acs.jctc.8b00406
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_vert
1 1 A_1 1 1 B_1 7.59
1 1 A_1 1 1 A_2 9.37
1 1 A_1 1 2 A_1 9.95
1 1 A_1 1 3 B_1 7.22
1 1 A_1 3 1 A_2 9.20
1 1 A_1 3 1 A_1 9.50

15
content/data/water_aug-cc-pVTZ_CCSDTQ.dat Normal file
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# title : Water
# code :
# method : CCSDTQ
# basis : aug-cc-pVTZ,gaussian
# doi : 10.1021/acs.jctc.8b00406
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_vert
1 1 A_1 1 1 B_1 7.62
1 1 A_1 1 1 A_2 9.40
1 1 A_1 1 2 A_1 9.98
1 1 A_1 1 3 B_1 7.24
1 1 A_1 3 1 A_2 9.23
1 1 A_1 3 1 A_1 9.53

15
content/data/water_aug-cc-pVTZ_exFCI.dat Normal file
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# title : Water
# code :
# method : CCSDTQ
# basis : aug-cc-pVTZ,gaussian
# doi : 10.1021/acs.jctc.8b00406
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_vert
1 1 A_1 1 1 B_1 7.62
1 1 A_1 1 1 A_2 9.41
1 1 A_1 1 2 A_1 9.99
1 1 A_1 1 3 B_1 7.25
1 1 A_1 3 1 A_2 9.24
1 1 A_1 3 1 A_1 9.54