QUESTDB_website/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat

# Molecule : Pyrazine
# Comment  : 
# code     : Dalton
# method   : CC2,aug-cc-pVTZ
# geom     : CC3,aug-CC-pVTZ
# DOI      : 10.1021/acs.jctc.9b01216

# 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}; n \rightarrow \pi^\star)   4.14          _              _            false
  1       1     A_g        1       1     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   4.86          _              _            false
  1       1     A_g        1       1     B_{2u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14          _              _            false
  1       1     A_g        1       1     B_{2g}       (\mathrm{V}; n \rightarrow \pi^\star)   5.86          _              _            false
  1       1     A_g        1       1     A_g          (\mathrm{R}; n \rightarrow 3s)          6.20          _              _            false
  1       1     A_g        1       1     B_{1g}       (\mathrm{V}; n \rightarrow \pi^\star)   6.67          _              _            false
  1       1     A_g        1       1     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89          _              _            false
  1       1     A_g        2       1     B_{1g}       (\mathrm{R}; \pi \rightarrow 3s)        7.21          _              _            false
  1       1     A_g        2       1     B_{2u}       (\mathrm{R}; n \rightarrow 3p)          6.74          _              _            false
  1       1     A_g        2       1     B_{1u}       (\mathrm{R}; n \rightarrow 3p)          7.03          _              _            false
  1       1     A_g        3       1     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 7.87          _              _            false
  1       1     A_g        1       3     B_{3u}       (\mathrm{V}; n \rightarrow \pi^\star)   3.60          _              _            false
  1       1     A_g        1       3     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60          _              _            false
  1       1     A_g        1       3     B_{2u}       (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.57          _              _            false
  1       1     A_g        1       3     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   4.82          _              _            false
  1       1     A_g        1       3     B_{2g}       (\mathrm{V}; n \rightarrow \pi^\star)   5.17          _              _            false
  1       1     A_g        2       3     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59          _              _            false