mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
21 lines
1.9 KiB
Plaintext
21 lines
1.9 KiB
Plaintext
|
# Molecule : Carbon monoxide
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CCSDTQ,aug-cc-pVTZ
|
||
|
|
# geom :
|
||
|
|
# DOI :
|
||
|
|
|
||
|
|
# 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) 8.48 _ _ false
|
||
|
|
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.93 _ _ false
|
||
|
|
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false
|
||
|
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false
|
||
|
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
|
||
|
|
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false
|
||
|
|
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false
|
||
|
|
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false
|
||
|
|
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false
|
||
|
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false
|