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QUESTDB_website/static/data/abs/thioformaldehyde_STEOM_aug-cc-pVTZ.dat

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# Molecule : Thioformaldehyde
# Comment :
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# code : MRCC
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# method : STEOM,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# 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 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.92 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.91 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.18 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false