mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 10:26:06 +02:00
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-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
|
|
|
# Initial state Final state Energies (eV)
|
|
####################### ####################### ###############
|
|
# Spin Number Symm Spin Number Symm E_abs
|
|
1 1 A_1 1 1 \Pi 8.49
|
|
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^+ 10.94
|
|
1 1 A_1 2 1 \Sigma^+ 11.49
|
|
1 1 A_1 2 1 \Pi 11.69
|
|
1 1 A_1 1 3 \Pi 6.3
|
|
1 1 A_1 1 3 \Sigma^+ 8.45
|
|
1 1 A_1 1 3 \Delta 9.3
|
|
1 1 A_1 1 3 \Sigma^- 9.82
|
|
1 1 A_1 2 3 \Sigma^+ 10.45
|