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

# Molecule : Cyclopropene
# Comment  : 
# code     : MRCC
# method   : CIS(D∞),aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ
# DOI      : 10.1021/acs.jctc.8b00406

# 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_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75          _              _            false
  1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.86          _              _            false
  1       1      A_1       1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.45          _              _            false
  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45          _              _            false