QUESTDB_website/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat

# Molecule : Tetrazine
# Comment  : 
# code     : Gaussian
# method   : CIS(D),aug-cc-pVTZ
# geom     : CC3,aug-CC-pVTZ
# DOI      : 10.1021/acs.jctc.9b01216,true

# 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_1        1       1     B_{3u}       (\mathrm{V}; n \rightarrow \pi^\star)   2.67          _              _            false
  1       1     A_1        1       1     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   3.93          _              _            false
  1       1     A_1        1       1     B_{1g}       (\mathrm{V}; n \rightarrow \pi^\star)   5.58          _              _            false
  1       1     A_1        1       1     B_{2u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 5.40          _              _            false
  1       1     A_1        1       1     B_{2g}       (\mathrm{V}; n \rightarrow \pi^\star)   6.09          _              _            false
  1       1     A_1        2       1     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   5.64          _              _            false
  1       1     A_1        2       1     B_{2g}       (\mathrm{V}; n \rightarrow \pi^\star)   6.08          _              _            false
  1       1     A_1        2       1     B_{1g}       (\mathrm{V}; n \rightarrow \pi^\star)   6.39          _              _            false
  1       1     A_1        1       3     B_{3u}       (\mathrm{V}; n \rightarrow \pi^\star)   2.13          _              _            false
  1       1     A_1        1       3     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   4.00          _              _            false
  1       1     A_1        1       3     B_{1g}       (\mathrm{V}; n \rightarrow \pi^\star)   4.46          _              _            false
  1       1     A_1        1       3     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96          _              _            false
  1       1     A_1        1       3     B_{2u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87          _              _            false
  1       1     A_1        1       3     B_{2g}       (\mathrm{V}; n \rightarrow \pi^\star)   5.47          _              _            false
  1       1     A_1        2       3     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   5.74          _              _            false
  1       1     A_1        2       3     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74          _              _            false