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QUESTDB_website/content/data/water_aug-cc-pVTZ_CC3.dat

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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_abs
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