QUESTDB_website/static/data/abs/nitrosomethane_CCSD(T)(a)_aug-cc-pVTZ.dat

# Molecule : Nitrosomethane
# Comment  : 
# code     : 
# method   : CCSD(T)(a)*,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ
# set      : QUEST#1,2

# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscillator strength    unsafe
#######################  #######################  ########################################  ############# ####### ##################### #############
# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
  1       1     A^\prime   1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.96          _              _            false
  1       1     A^\prime   3       1     A^\prime     (\mathrm{R})                            6.32          _              _            false
Update data except QUEST#2 2021-03-29 16:33:35 +02:00			`# Molecule : Nitrosomethane`
Add QUEST#4 data files 2020-04-30 15:20:39 +02:00			`# Comment :`
			`# code :`
Update data except QUEST#2 2021-03-29 16:33:35 +02:00			`# method : CCSD(T)(a)*,aug-cc-pVTZ`
Add geometrie metadata for QUEST#4 2020-08-31 09:47:12 +02:00			`# geom : CC3,aug-cc-pVTZ`
Update data except QUEST#2 2021-03-29 16:33:35 +02:00			`# set : QUEST#1,2`
Add QUEST#4 data files 2020-04-30 15:20:39 +02:00
Fix Oscillator strength typo 2020-10-08 18:36:03 +02:00			`# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe`
			`####################### ####################### ######################################## ############# ####### ##################### #############`
Add QUEST#4 data files 2020-04-30 15:20:39 +02:00			`# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe`
Update data except QUEST#2 2021-03-29 16:33:35 +02:00			`1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false`
			`1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.32 _ _ false`