QUESTDB_website/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat

# Molecule : Tetrazine
# Comment  : 
# code     : Q-CHEM
# method   : ADC(3),aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ
# set      : QUEST#3,1

# 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)    2.42          _              _            false
  1       1     A_g        1       1     A_u          (\mathrm{V};n \rightarrow \pi^\star)    3.87          _              _            false
  1       1     A_g        2       1     A_g          (\mathrm{V};double)                     4.54          _              _            true
  1       1     A_g        1       1     B_{1g}       (\mathrm{V};n \rightarrow \pi^\star)    4.97          _              _            false
  1       1     A_g        1       1     B_{2u}       (\mathrm{V};\pi \rightarrow \pi^\star)  5.08          _              _            false
  1       1     A_g        1       1     B_{2g}       (\mathrm{V};n \rightarrow \pi^\star)    5.13          _              _            false
  1       1     A_g        2       1     A_u          (\mathrm{V};n \rightarrow \pi^\star)    5.49          _              _            false
  1       1     A_g        1       1     B_{3g}       (\mathrm{V};double)                     6.54          _              _            true
  1       1     A_g        2       1     B_{2g}       (\mathrm{V};n \rightarrow \pi^\star)    6.50          _              _            false
  1       1     A_g        2       1     B_{1g}       (\mathrm{V};n \rightarrow \pi^\star)    6.59          _              _            false
  1       1     A_g        1       3     B_{3u}       (\mathrm{V};n \rightarrow \pi^\star)    1.74          _              _            false
  1       1     A_g        1       3     A_u          (\mathrm{V};n \rightarrow \pi^\star)    3.54          _              _            false
  1       1     A_g        1       3     B_{1g}       (\mathrm{V};n \rightarrow \pi^\star)    4.06          _              _            false
  1       1     A_g        1       1     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.14          _              _            true
  1       1     A_g        1       3     B_{2u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.06          _              _            false
  1       1     A_g        1       3     B_{2g}       (\mathrm{V};n \rightarrow \pi^\star)    4.86          _              _            false
  1       1     A_g        2       3     A_u          (\mathrm{V};n \rightarrow \pi^\star)    5.07          _              _            false
  1       1     A_g        1       3     B_{3g}       (\mathrm{V};double)                     6.34          _              _            true
  1       1     A_g        1       3     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  5.06          _              _            false