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
# set      : QUEST#3,0

# 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_g        1       1     B_{3u}       (\mathrm{V}; n \rightarrow \pi^\star)   4.37          _              _            false
  1       1     A_g        1       1     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   4.91          _              _            false
  1       1     A_g        1       1     B_{2u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26          _              _            false
  1       1     A_g        1       1     B_{2g}       (\mathrm{V}; n \rightarrow \pi^\star)   6.22          _              _            false
  1       1     A_g        2       1     A_g          (\mathrm{R}; n \rightarrow 3s)          6.20          _              _            false
  1       1     A_g        1       1     B_{1g}       (\mathrm{V}; n \rightarrow \pi^\star)   7.31          _              _            false
  1       1     A_g        1       1     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 7.13          _              _            false
  1       1     A_g        2       1     B_{1g}       (\mathrm{R}; \pi \rightarrow 3s)        7.31          _              _            false
  1       1     A_g        2       1     B_{2u}       (\mathrm{R}; n \rightarrow 3p)          7.30          _              _            false
  1       1     A_g        2       1     B_{1u}       (\mathrm{R}; n \rightarrow 3p)          7.19          _              _            false
  1       1     A_g        3       1     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 7.85          _              _            false
  1       1     A_g        1       3     B_{3u}       (\mathrm{V}; n \rightarrow \pi^\star)   3.84          _              _            false
  1       1     A_g        1       3     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76          _              _            false
  1       1     A_g        1       3     B_{2u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67          _              _            false
  1       1     A_g        1       3     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   4.93          _              _            false
  1       1     A_g        1       3     B_{2g}       (\mathrm{V}; n \rightarrow \pi^\star)   5.41          _              _            false
  1       1     A_g        2       3     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59          _              _            false