mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 13:43:56 +01:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Carbon monoxide
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : exFCI,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false
|
|
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.05 _ _ false
|
|
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.16 _ _ false
|
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
|
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
|
|
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.76 _ _ false
|
|
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false
|
|
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.46 _ _ false
|
|
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false
|
|
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.83 _ _ false
|
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false
|