QUESTDB_website/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat

# Molecule : Hydrogen chloride
# Comment  : 
# code     : Dalton
# method   : CC3(Full),t-aug-cc-pVQZ
# geom     : CC3,aug-cc-pVTZ 
# DOI      : 10.1021/acs.jctc.8b00406,true

# 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     \Sigma^+   1       1     \Pi          (\mathrm{CT})                           7.87          _              _            false
Add hydrogen chloride CC3 supporting 2020-01-07 13:49:55 +01:00			`# Molecule : Hydrogen chloride`
			`# Comment :`
Add code for new CC3 files 2020-01-12 17:34:32 +01:00			`# code : Dalton`
Fix Full FC in basis 2020-01-07 14:47:57 +01:00			`# method : CC3(Full),t-aug-cc-pVQZ`
Add geometry for new files 2020-01-10 16:16:39 +01:00			`# geom : CC3,aug-cc-pVTZ`
Add DOI to new datas 2020-01-08 11:10:57 +01:00			`# DOI : 10.1021/acs.jctc.8b00406,true`
Add hydrogen chloride CC3 supporting 2020-01-07 13:49:55 +01:00
			`# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe`
			`####################### ####################### ######################################## ############# ####### ################### ##############`
			`# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe`
Fix initial state for hydrogen chloride 2020-06-05 16:12:09 +02:00			`1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false`