mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-23 11:17:42 +02:00
17 lines
635 B
Plaintext
17 lines
635 B
Plaintext
# title : Water
|
|
# code : Dalton
|
|
# geometry: CC3,aug-cc-pVTZ,gaussian
|
|
# method : CC3
|
|
# basis : aug-cc-pVDZ,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 7.51
|
|
1 1 A_1 1 1 A_2 9.29
|
|
1 1 A_1 1 2 A_1 9.92
|
|
1 1 A_1 1 3 B_1 7.13
|
|
1 1 A_1 3 1 A_2 9.12
|
|
1 1 A_1 3 1 A_1 9.47
|