QUESTDB_website/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat

# Molecule : Nitrosomethane
# Comment  : 
# code     : 
# method   : CC3,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ
# article  : 10.1021/acs.jctc.8b01205

# 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^\prime   2       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.76          3              _            false
Add data from table 1 2020-03-26 16:30:20 +01:00			`# Molecule : Nitrosomethane`
			`# Comment :`
			`# code :`
Use "double" prefix to prevent same file names for datafiles 2020-03-28 13:23:46 +01:00			`# method : CC3,aug-cc-pVTZ`
Add geometrie data for QUEST#2 2020-08-28 14:14:41 +02:00			`# geom : CC3,aug-cc-pVTZ`
Article without DOI support 2020-09-09 14:39:46 +02:00			`# article : 10.1021/acs.jctc.8b01205`
Add data from table 1 2020-03-26 16:30:20 +01:00
			`# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe`
			`####################### ####################### ######################################## ############# ####### ################### ##############`
			`# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe`
Use "double" prefix to prevent same file names for datafiles 2020-03-28 13:23:46 +01:00			`1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 3 _ false`