QUESTDB_website/static/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat

# Molecule : Thioformaldehyde
# Comment  : 
# code     : MRCC
# method   : TBE,aug-cc-pVTZ
# 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_1        2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.95          87.2           _            false
Add missing files of QUEST#1 2020-02-15 17:40:52 +01:00			`# Molecule : Thioformaldehyde`
			`# Comment :`
Fix doublon 2020-02-27 15:14:42 +01:00			`# code : MRCC`
Align TBE names to CC3 2020-09-09 13:31:44 +02:00			`# method : TBE,aug-cc-pVTZ`
Add geometry and DOI 2020-02-15 17:43:30 +01:00			`# geom : CC3,aug-cc-pVTZ`
Article without DOI support 2020-09-09 14:39:46 +02:00			`# article : 10.1021/acs.jctc.8b00406`
Add missing files of QUEST#1 2020-02-15 17:40:52 +01:00
			`# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe`
			`####################### ####################### ######################################## ############# ####### ################### ##############`
			`# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe`
Fix first symmetry alignment 2020-03-27 14:35:01 +01:00			`1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 87.2 _ false`