mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 14:23:42 +01:00
21 lines
1001 B
Plaintext
21 lines
1001 B
Plaintext
# Molecule : Carbon monoxide
|
|
# Comment : Absorption energies of the carbon monoxide molecule
|
|
# code : MRCC
|
|
# method : CCSDTQ,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 8.48
|
|
1 1 A_1 1 1 \Sigma^- 9.93
|
|
1 1 A_1 1 1 \Delta 10.07
|
|
1 1 A_1 1 1 \Sigma^+ 10.96
|
|
1 1 A_1 2 1 \Sigma^+ 11.52
|
|
1 1 A_1 2 1 \Pi 11.72
|
|
1 1 A_1 1 3 \Pi 6.28
|
|
1 1 A_1 1 3 \Sigma^+ 8.44
|
|
1 1 A_1 1 3 \Delta 9.26
|
|
1 1 A_1 2 3 \Sigma^+ 10.48
|