# title  : Water
# code   : Dalton
# method : CC3,aug-cc-pVDZ
# ZPE    : B3LYP,6-31+G*
# doi    : 10.1021/acs.jctc.8b00406

#                 start                                 end                                       Energes (eV)
########################################## ##########################################    #######################
#  Spin  number  Symm             geom        Spin  number   Symm            geom        E_abs  E_Fluo  Delta_ZPE
     1     1      A_1  C_2V,CC3,aug-cc-pVTZ     1     1       B_1  C_2V,CC3,aug-cc-pVTZ   7.51
     1     1      A_1  C_2V,CC3,aug-cc-pVTZ     1     1       A_2  C_2V,CC3,aug-cc-pVTZ   9.29
     1     1      A_1  C_2V,CC3,aug-cc-pVTZ     1     2       A_1  C_2V,CC3,aug-cc-pVTZ   9.92
     1     1      A_1  C_2V,CC3,aug-cc-pVTZ     1     3       B_1  C_2V,CC3,aug-cc-pVTZ   7.13
     1     1      A_1  C_2V,CC3,aug-cc-pVTZ     3     1       A_2  C_2V,CC3,aug-cc-pVTZ   9.12
     1     1      A_1  C_2V,CC3,aug-cc-pVTZ     3     1       A_1  C_2V,CC3,aug-cc-pVTZ   9.47