10
0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-25 13:53:48 +01:00
QUESTDB_website/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat

21 lines
2.0 KiB
Plaintext

# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : CCSDTQP,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 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false
1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false
1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.75 _ _ false
1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false
1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false
1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false