# Molecule   : Water
# Comment    : 0-0 energies of the water molecule
# GS_code    : Dalton
# GS_method  : CC3,aug-cc-pVDZ
# GS_geom    : CC3,aug-cc-pVTZ 
# ES_code    : Molpro
# ES_method  : CCSD,aug-cc-pVQZ
# ES_geom    : CC2,cc-pVDZ 
# ZPE_code   : Gaussian16
# ZPE_method : B3LYP,6-31+G*
# DOI        : 10.1021/acs.jctc.8b00406

# Initial state            Final state               Energies (eV)
#######################  #######################   #######################
# Spin  Number  Symm       Spin  Number  Symm        E_abs  E_fluo  E_zpe
  1     1       A_1        1     1       B_1         7.51   0.23    0.01
  1     1       A_1        1     1       A_2         9.29   4.23    -0.02
  1     1       A_1        1     2       A_1         9.92   8.38    -0.03
  1     1       A_1        1     3       B_1         7.13
  1     1       A_1        3     1       A_2         9.12
  1     1       A_1        3     1       A_1         9.47