QUESTDB_website/static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat

# Molecule : Benzoquinone
# Comment  : 
# code     : 
# method   : TBE,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ
# set      : QUEST#5,0

# 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_{1g}       (\mathrm{V};n \rightarrow \pi^\star)    2.82          85.3           _            false
  1       1     A_g        1       1     A_u          (\mathrm{V};n \rightarrow \pi^\star)    2.96          84.1           _            false
  1       1     A_g        2       1     A_g          (\mathrm{V};double)                     4.57          0.0            _            true
  1       1     A_g        1       1     B_{3g}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.58          88.6           _            true
  1       1     A_g        1       1     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  5.62          88.4           0.471        true
  1       1     A_g        1       1     B_{3u}       (\mathrm{V};n \rightarrow \pi^\star)    5.79          79.8           0.001        true
  1       1     A_g        1       1     B_{2g}       (\mathrm{V};n \rightarrow \pi^\star)    5.95          76.2           _            false
  1       1     A_g        2       1     A_u          (\mathrm{V};n \rightarrow \pi^\star)    6.35          74.8           _            true
  1       1     A_g        2       1     B_{1g}       (\mathrm{V};n \rightarrow \pi^\star)    6.38          83.5           _            true
  1       1     A_g        2       1     B_{2g}       (\mathrm{V};n \rightarrow \pi^\star)    7.22          86.6           _            false
  1       1     A_g        1       3     B_{1g}       (\mathrm{V};n \rightarrow \pi^\star)    2.58          96.0           _            false
  1       1     A_g        1       3     A_u          (\mathrm{V};n \rightarrow \pi^\star)    2.72          95.6           _            false
  1       1     A_g        1       3     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  3.12          97.7           _            false
  1       1     A_g        1       3     B_{3g}       (\mathrm{V};\pi \rightarrow \pi^\star)  3.46          97.9           _            false