mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 14:23:42 +01:00
15 lines
592 B
Plaintext
15 lines
592 B
Plaintext
# title : Water
|
|
# code :
|
|
# method : CCSDT
|
|
# 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 7.59
|
|
1 1 A_1 1 1 A_2 9.37
|
|
1 1 A_1 1 2 A_1 9.95
|
|
1 1 A_1 1 3 B_1 7.22
|
|
1 1 A_1 3 1 A_2 9.20
|
|
1 1 A_1 3 1 A_1 9.50 |