mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 13:43:56 +01:00
16 lines
636 B
Plaintext
16 lines
636 B
Plaintext
|
# Molecule : Ketene
|
||
|
|
# Comment :
|
||
|
|
# code : experimental
|
||
|
|
# method : experimental
|
||
|
|
# geom : experimental
|
||
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
||
|
|
|
||
|
|
# Initial state Final state Energies (eV)
|
||
|
|
####################### ####################### ###############
|
||
|
|
# Number Spin Symm Number Spin Symm E_abs
|
||
|
|
1 1 A_1 1 1 A_2 3.7
|
||
|
|
1 1 A_1 1 1 B_1 5.86
|
||
|
|
1 1 A_1 1 3 A_2 3.8
|
||
|
|
1 1 A_1 1 3 A_1 5.0
|
||
|
|
1 1 A_1 1 3 B_1 5.8
|