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