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QUESTDB_website/static/data/fluo/acetylene_TBE(Full)_CBS.dat

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# Molecule : Acetylene
# Comment :
# code : MRCC
# method : TBE(Full),CBS
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 95.6 _ false
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false