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QUESTDB_website/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat

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# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : CCSDT,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) 8.57 _ _ false
1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.18 _ _ false
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.77 _ _ false
1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.43 _ _ false
1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false
1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false