QUESTDB_website/static/data/abs/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_abs         %T1            f            is unsafe
  1       1      A_1       1       1     A''          (n \rightarrow \pi^\star)               1.96          _              _            false
  1       1      A_1       1       1     A'           (n,n \rightarrow \pi^\star,\pi^\star)   5.73          _              _            true
  1       1      A_1       2       1     A'           (n \rightarrow 3s/3p)                   6.36          _              _            false
  1       1      A_1       1       3     A''          (n \rightarrow \pi^\star)               1.14          _              _            false
  1       1      A_1       1       3     A'           (\pi \rightarrow \pi^\star)             5.52          _              _            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_abs %T1 f is unsafe`
			`1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false`
Set unsafe for n,n->π,π 2020-01-17 10:12:28 +01:00			`1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ true`
Fix excitation for nitrosomethane 2020-01-18 17:50:44 +01:00			`1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.36 _ _ false`
Add Larger compounds table of supporting 2020-01-07 15:50:59 +01:00			`1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.14 _ _ false`
			`1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.52 _ _ false`