QUESTDB_website/static/data/abs/ammonia_exp.dat

# Molecule : Ammonia
# Comment  : Absorption energies of the ammonia molecule from experimental datas
# code     : experimental
# method   : experimental
# geom     : experimental
# DOI      : 10.1021/acs.jctc.8b00406

# Initial state            Final state             Energies (eV)
#######################  #######################   ############
# Number  Spin  Symm       Number  Spin  Symm        E_abs
  1       1     A_1        1       1     A_2         6.38
  1       1     A_1        1       1       E         7.90
  1       1     A_1        1       2     A_1         8.14
  1       1     A_1        3       1     A_2         6.02
Add ammonia abs data 2019-10-07 17:51:12 +02:00			`# Molecule : Ammonia`
			`# Comment : Absorption energies of the ammonia molecule from experimental datas`
			`# code : experimental`
			`# method : experimental`
			`# geom : experimental`
			`# DOI : 10.1021/acs.jctc.8b00406`

			`# Initial state Final state Energies (eV)`
			`####################### ####################### ############`
Fix # Number Spin Symm comment 2019-11-17 17:43:01 +01:00			`# Number Spin Symm Number Spin Symm E_abs`
			`1 1 A_1 1 1 A_2 6.38`
			`1 1 A_1 1 1 E 7.90`
			`1 1 A_1 1 2 A_1 8.14`
			`1 1 A_1 3 1 A_2 6.02`