QUESTDB_website/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat

# Molecule : Pyrazine
# Comment  : 
# code     : Gaussian
# method   : CIS(D),aug-cc-pVTZ
# geom     : CC3,aug-CC-pVTZ
# DOI      : 10.1021/acs.jctc.9b01216,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     B_{3u}       (\mathrm{V}; n \rightarrow \pi^\star)   4.37          _              _            false
  1       1      A_1       1       1     A_{u}        (\mathrm{V}; n \rightarrow \pi^\star)   4.91          _              _            false
  1       1      A_1       1       1     B_{2u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26          _              _            false
  1       1      A_1       1       1     B_{2g}       (\mathrm{V}; n \rightarrow \pi^\star)   6.22          _              _            false
  1       1      A_1       1       1     A_{g}        (\mathrm{R}; n \rightarrow 3s)          6.20          _              _            false
  1       1      A_1       1       1     B_{1g}       (\mathrm{V}; n \rightarrow \pi^\star)   7.31          _              _            false
  1       1      A_1       1       1     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 7.13          _              _            false
  1       1      A_1       2       1     B_{1g}       (\mathrm{R}; \pi \rightarrow 3s)        7.31          _              _            false
  1       1      A_1       2       1     B_{2u}       (\mathrm{R}; n \rightarrow 3p)          7.30          _              _            false
  1       1      A_1       2       1     B_{1u}       (\mathrm{R}; n \rightarrow 3p)          7.19          _              _            false
  1       1      A_1       3       1     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 7.85          _              _            false
  1       1      A_1       1       3     B_{3u}       (\mathrm{V}; n \rightarrow \pi^\star)   3.84          _              _            false
  1       1      A_1       1       3     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76          _              _            false
  1       1      A_1       1       3     B_{2u}       (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.67          _              _            false
  1       1      A_1       1       3     A_{u}        (\mathrm{V}; n \rightarrow \pi^\star)   4.93          _              _            false
  1       1      A_1       1       3     B_{2g}       (\mathrm{V}; n \rightarrow \pi^\star)   5.41          _              _            false
  1       1      A_1       2       3     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59          _              _            false