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QUESTDB_website/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat

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# Molecule : Carbon monoxide
# Comment :
# code : Dalton
# method : CC3(Full),aug-cc-pVQZ
# 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 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.46 _ _ false
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.91 _ _ false
1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.47 _ _ false
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.64 _ _ false
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
1 1 \Sigma^+ 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false