mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-07 14:43:55 +01:00
15 lines
593 B
Plaintext
15 lines
593 B
Plaintext
# title : Water
|
|
# code :
|
|
# method : CCSDT
|
|
# basis : aug-cc-pVDZ,gaussian
|
|
# doi : 10.1021/acs.jctc.8b00406
|
|
|
|
# start end data
|
|
################### ####################### #######
|
|
# Spin number Symm Spin number Symm E_vert
|
|
1 1 A_1 1 1 B_1 7.50
|
|
1 1 A_1 1 1 A_2 9.28
|
|
1 1 A_1 1 2 A_1 9.90
|
|
1 1 A_1 1 3 B_1 7.11
|
|
1 1 A_1 3 1 A_2 9.11
|
|
1 1 A_1 3 1 A_1 9.45 |