mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 13:53:48 +01:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Carbon monoxide
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : CCSD,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
|
|
|
# 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 (\mathrm{V};n \rightarrow \pi^\star) 8.59 _ _ false
|
|
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false
|
|
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
|
|
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false
|
|
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false
|
|
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.96 _ _ false
|
|
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false
|
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false
|
|
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false
|
|
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false
|
|
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false
|