mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 06:14:38 +01:00
22 lines
1.0 KiB
Plaintext
22 lines
1.0 KiB
Plaintext
# Molecule : Carbon monoxide
|
|
# Comment : Absorption energies of the carbon monoxide molecule
|
|
# code : Dalton
|
|
# method : CC3,aug-cc-pVQZ
|
|
# 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 \Pi 8.47
|
|
1 1 A_1 1 1 \Sigma^- 9.99
|
|
1 1 A_1 1 1 \Delta 10.12
|
|
1 1 A_1 1 1 \Sigma^+ 10.9
|
|
1 1 A_1 2 1 \Sigma^+ 11.46
|
|
1 1 A_1 2 1 \Pi 11.63
|
|
1 1 A_1 1 3 \Pi 6.3
|
|
1 1 A_1 1 3 \Sigma^+ 8.48
|
|
1 1 A_1 1 3 \Delta 9.31
|
|
1 1 A_1 1 3 \Sigma^- 9.82
|
|
1 1 A_1 2 3 \Sigma^+ 10.44
|