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Fix cc3 data

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Mickaël Véril 2019-08-23 10:54:09 +02:00
parent 31bf4b7e7d
commit bdd3ae78f7
1 changed files with 9 additions and 8 deletions
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data/water_aug-cc-pVDZ_CC3.dat
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@ -4,11 +4,12 @@
# basis : aug-cc-pVDZ,gaussian
# doi : 10.1021/acs.jctc.8b00406
start end
################### ############################
# type Spin number Symm Spin number Symm eV
ver 1 1 A_1 1 1 B_1 7.51
ver 1 1 A_1 1 1 A_2 9.29
ver 1 1 A_1 1 2 A_1 9.92
ver 1 1 A_1 3 1 A_2 9.12
ver 1 1 A_1 3 1 A_1 9.47
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_vert
1 1 A_1 1 1 B_1 7.51
1 1 A_1 1 1 A_2 9.29
1 1 A_1 1 2 A_1 9.92
1 1 A_1 1 3 B_1 7.13
1 1 A_1 3 1 A_2 9.12
1 1 A_1 3 1 A_1 9.47