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QUESTDB_website/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat

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# Molecule : Diazomethane
# Comment :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# 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 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 90.1 _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 93.8 0.002 false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 91.4 0.21 false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.79 97.7 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.35 98.0 _ false
1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.82 98.5 _ false