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QUESTDB_website/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat

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# Molecule : Tetrazine
# Comment :
# code : Dalton
# method : CCSDR(3),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,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_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.54 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.77 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.63 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.04 _ _ false