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

# Molecule : Naphthalene
# Comment  : 
# code     : 
# method   : CCSD,aug-cc-pVTZ
# geom     : 
# DOI      : 

# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
#######################  #######################  ########################################  ############# ####### ################### ##############
# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
  1       1     A_g        1       1     B_{3u}       (\mathrm{V};\pi \rightarrow \pi^\star)  0.18          _              _            false
  1       1     A_g        1       1     B_{2u}       (\mathrm{V};\pi \rightarrow \pi^\star)  0.15          _              _            false
  1       1     A_g        1       1     A_u          (\mathrm{R};\pi \rightarrow 3p)         0.05          _              _            false
  1       1     A_g        1       1     B_{1g}       (\mathrm{V};\pi \rightarrow \pi^\star)  0.27          _              _            false
  1       1     A_g        1       1     A_g          (\mathrm{V};\pi \rightarrow \pi^\star)  6.17          _              _            true
  1       1     A_g        1       1     B_{3g}       (\mathrm{R};\pi \rightarrow 3p)         0.07          _              _            false
  1       1     A_g        1       1     B_{2g}       (\mathrm{R};\pi \rightarrow 3p)         0.01          _              _            false
  1       1     A_g        2       1     B_{3u}       (\mathrm{V};\pi \rightarrow \pi^\star)  6.36          _              _            true
  1       1     A_g        1       1     B_{1u}       (\mathrm{R};\pi \rightarrow 3p)         0.05          _              _            false
  1       1     A_g        2       1     B_{2u}       (\mathrm{V};\pi \rightarrow \pi^\star)  0.18          _              _            false
  1       1     A_g        2       1     B_{1g}       (\mathrm{V};\pi \rightarrow \pi^\star)  0.30          _              _            false
  1       1     A_g        2       1     A_g          (\mathrm{V};\pi \rightarrow \pi^\star)  0.54          _              _            false
  1       1     A_g        3       1     B_{2u}       (\mathrm{V};\pi \rightarrow \pi^\star)  3.07          _              _            true
  1       1     A_g        3       1     B_{3u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.24          _              _            true
  1       1     A_g        3       1     B_{1g}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.44          _              _            true
  1       1     A_g        4       1     B_{2u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.67          _              _            true
  1       1     A_g        4       1     B_{3u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.94          _              _            true
  1       1     A_g        3       1     A_g          (\mathrm{V};\pi \rightarrow \pi^\star)  5.53          _              _            true
  1       1     A_g        4       1     B_{1g}       (\mathrm{V};\pi \rightarrow \pi^\star)  6.40          _              _            true
  1       1     A_g        4       1     A_g          (\mathrm{V};\pi \rightarrow \pi^\star)  6.56          _              _            true