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Add new data files

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This commit is contained in:
Mickaël Véril 2019-08-23 11:50:35 +02:00
parent bdd3ae78f7
commit 6bf0568147
4 changed files with 60 additions and 0 deletions
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15
data/water_aug-cc-pVDZ_CCSDT.dat Normal file
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# title : Water
# code
# method : CCSDT
# basis : aug-cc-pVDZ,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 7.50
1 1 A_1 1 1 A_2 9.28
1 1 A_1 1 2 A_1 9.90
1 1 A_1 1 3 B_1 7.11
1 1 A_1 3 1 A_2 9.11
1 1 A_1 3 1 A_1 9.45

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data/water_aug-cc-pVDZ_CCSDTQ.dat Normal file
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# title : Water
# code
# method : CCSDTQ
# basis : aug-cc-pVDZ,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 7.53
1 1 A_1 1 1 A_2 9.31
1 1 A_1 1 2 A_1 9.94
1 1 A_1 1 3 B_1 7.14
1 1 A_1 3 1 A_2 9.14
1 1 A_1 3 1 A_1 9.48

15
data/water_aug-cc-pVDZ_CCSDTQP.dat Normal file
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# title : Water
# code
# method : CCSDTQP
# basis : aug-cc-pVDZ,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 7.53
1 1 A_1 1 1 A_2 9.32
1 1 A_1 1 2 A_1 9.94
1 1 A_1 1 3 B_1 7.14
1 1 A_1 3 1 A_2 9.14
1 1 A_1 3 1 A_1 9.49

15
data/water_aug-cc-pVDZ_exFCI.dat Normal file
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# title : Water
# code
# method : CC3
# basis : aug-cc-pVDZ,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 7.53
1 1 A_1 1 1 A_2 9.31
1 1 A_1 1 2 A_1 9.94
1 1 A_1 1 3 B_1 7.14
1 1 A_1 3 1 A_2 9.14
1 1 A_1 3 1 A_1 9.48