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QUESTDB_website/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat
2020-01-29 17:20:34 +01:00

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# Molecule : Formaldehyde
# Comment :
# code : MRCC
# method : exFCI,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_fluo %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.8 _ _ false