QUESTDB_website/static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat

# Molecule : Aza-naphthalene
# Comment  : 
# code     : 
# method   : CC3,aug-cc-pVTZ
# geom     : CC3,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_{3g}       (\mathrm{V};n \rightarrow \pi^\star)    3.11          88.5           _            false
  1       1     A_g        1       1     B_{2u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.28          86.5           0.190        false
  1       1     A_g        1       1     B_{1u}       (\mathrm{V};n \rightarrow \pi^\star)    4.34          88.5           _            false
  1       1     A_g        1       1     B_{2g}       (\mathrm{V};n \rightarrow \pi^\star)    4.53          87.3           _            false
  1       1     A_g        2       1     B_{2g}       (\mathrm{V};n \rightarrow \pi^\star)    4.86          84.1           _            false
  1       1     A_g        2       1     B_{1u}       (\mathrm{V};n \rightarrow \pi^\star)    5.13          82.6           _            true
  1       1     A_g        1       1     A_u          (\mathrm{V};n \rightarrow \pi^\star)    5.34          83.1           _            false
  1       1     A_g        1       1     B_{3u}       (\mathrm{V};\pi \rightarrow \pi^\star)  5.63          88.5           0.028        true
  1       1     A_g        2       1     A_g          (\mathrm{V};\pi \rightarrow \pi^\star)  5.81          85.3           _            false
  1       1     A_g        2       1     A_u          (\mathrm{V};n \rightarrow \pi^\star)    5.89          84.8           _            false
  1       1     A_g        3       1     A_g          (\mathrm{R};n \rightarrow 3s)           6.49          90.5           _            false
  1       1     A_g        1       3     B_{3g}       (\mathrm{V};n \rightarrow \pi^\star)    2.82          96.5           _            true
  1       1     A_g        1       3     B_{2u}       (\mathrm{V};\pi \rightarrow \pi^\star)  3.67          97.2           _            true
  1       1     A_g        1       3     B_{3u}       (\mathrm{V};\pi \rightarrow \pi^\star)  3.75          97.7           _            true
  1       1     A_g        1       3     B_{1u}       (\mathrm{V};n \rightarrow \pi^\star)    3.77          97.1           _            true
  1       1     A_g        1       3     B_{2g}       (\mathrm{V};n \rightarrow \pi^\star)    4.34          48.0           _            true
  1       1     A_g        2       3     B_{2g}       (\mathrm{V};n \rightarrow \pi^\star)    4.61          95.3           _            true
  1       1     A_g        2       3     B_{3u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.75          96.6           _            true
  1       1     A_g        1       3     A_u          (\mathrm{V};n \rightarrow \pi^\star)    4.87          96.6           _            true