QUESTDB_website/static/data/zpe/water_B3LYP_6-31pGs.dat

# Molecule  : Water
# Comment   : Delta ZPE energies of the water molecule
# code      : Gaussian16
# GS        : CC3,aug-cc-pVTZ 
# ES        : CC2,cc-pVDZ 
# method    : B3LYP,6-31+G*
# DOI       : 10.1021/acs.jctc.8b00406

# Initial state            Final state               Energies (eV)
#######################  #######################   ###############
# Spin  Number  Symm       Spin  Number  Symm         E_zpe
  1     1       A_1        1     1       B_1          0.01
  1     1       A_1        1     1       A_2          -0.02
  1     1       A_1        1     2       A_1          -0.03
Rename and and fix comment 2019-09-27 10:50:41 +02:00			`# Molecule : Water`
			`# Comment : Delta ZPE energies of the water molecule`
			`# code : Gaussian16`
			`# GS : CC3,aug-cc-pVTZ`
			`# ES : CC2,cc-pVDZ`
			`# method : B3LYP,6-31+G*`
			`# DOI : 10.1021/acs.jctc.8b00406`
Use a new format to separate data 2019-09-26 09:32:03 +02:00
			`# Initial state Final state Energies (eV)`
			`####################### ####################### ###############`
			`# Spin Number Symm Spin Number Symm E_zpe`
			`1 1 A_1 1 1 B_1 0.01`
			`1 1 A_1 1 1 A_2 -0.02`
			`1 1 A_1 1 2 A_1 -0.03`