QUESTDB_website/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat

# Molecule : Nitrosomethane
# Comment  : 
# code     : Dalton
# method   : CC3(Full),aug-cc-pVQZ
# geom     : CC3,aug-cc-pVTZ 
# DOI      : 10.1021/acs.jctc.8b00406,true

# 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^{\prime\prime} (n \rightarrow \pi^\star)               1.66          _              _            false
Add Larger compounds table of supporting 2020-01-07 15:50:59 +01:00			`# Molecule : Nitrosomethane`
			`# Comment :`
Add code for new CC3 files 2020-01-12 17:34:32 +01:00			`# code : Dalton`
Add Larger compounds table of supporting 2020-01-07 15:50:59 +01:00			`# method : CC3(Full),aug-cc-pVQZ`
Add geometry for new files 2020-01-10 16:16:39 +01:00			`# geom : CC3,aug-cc-pVTZ`
Add DOI to new datas 2020-01-08 11:10:57 +01:00			`# DOI : 10.1021/acs.jctc.8b00406,true`
Add Larger compounds table of supporting 2020-01-07 15:50:59 +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^{\prime\prime} (n \rightarrow \pi^\star) 1.66 _ _ false`