mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 14:23:42 +01:00
19 lines
819 B
Plaintext
19 lines
819 B
Plaintext
# Molecule : Ketene
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : exFCI,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# 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 3.84
|
|
1 1 A_1 1 1 B_1 5.88
|
|
1 1 A_1 2 1 A_2 7.08
|
|
1 1 A_1 1 3 A_2 3.79
|
|
1 1 A_1 1 3 A_1 5.64
|
|
1 1 A_1 1 3 B_1 5.68
|
|
1 1 A_1 2 3 A_2 7.07
|
|
1 1 A_1 1 1 A''[\mathrm{F}]0.96
|