QUESTDB_website/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat

# Molecule : Pyrazine
# Comment  : 
# code     : 
# method   : CC3,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)    4.14          90.1           0.006        false
  1       1     A_g        1       1     A_u          (\mathrm{V};n \rightarrow \pi^\star)    4.97          88.6           _            false
  1       1     A_g        1       1     B_{2u}       (\mathrm{V};\pi \rightarrow \pi^\star)  5.03          86.9           0.078        false
  1       1     A_g        1       1     B_{2g}       (\mathrm{V};n \rightarrow \pi^\star)    5.71          85.6           _            false
  1       1     A_g        2       1     A_g          (\mathrm{R};n \rightarrow 3s)           6.66          91.1           _            false
  1       1     A_g        1       1     B_{1g}       (\mathrm{V};n \rightarrow \pi^\star)    6.73          84.2           _            false
  1       1     A_g        1       1     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  6.86          92.8           0.063        false
  1       1     A_g        2       1     B_{1g}       (\mathrm{R};\pi \rightarrow 3s)         7.20          93.8           _            false
  1       1     A_g        2       1     B_{2u}       (\mathrm{R};n \rightarrow 3p)           7.25          90.8           0.037        false
  1       1     A_g        2       1     B_{1u}       (\mathrm{R};n \rightarrow 3p)           7.45          91.4           0.128        false
  1       1     A_g        3       1     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  7.94          90.5           0.285        true
  1       1     A_g        1       3     B_{3u}       (\mathrm{V};n \rightarrow \pi^\star)    3.59          97.3           _            false
  1       1     A_g        1       3     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.39          98.5           _            false
  1       1     A_g        1       3     B_{2u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.40          97.6           _            false
  1       1     A_g        1       3     A_u          (\mathrm{V};n \rightarrow \pi^\star)    4.93          96.1           _            false
  1       1     A_g        1       3     B_{2g}       (\mathrm{V};n \rightarrow \pi^\star)    5.08          97.0           _            false
  1       1     A_g        2       3     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  5.29          97.0           _            false