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Mickaël Véril 2020-02-17 10:51:58 +01:00
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static/data/abs/acetone_exp.dat
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# Molecule : Acetone
# Comment :
# code :
# method : experimental
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# 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 (n \rightarrow \pi^\star) 4.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.36 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.41 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false