mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
16 lines
591 B
Plaintext
16 lines
591 B
Plaintext
# 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
|