QUESTDB_website/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat

# Molecule : Cyanoacetylene
# Comment  : 
# code     : CFOUR
# method   : CC3(FC),aug-cc-pVTZ
# geom     : CC3,aug-CC-pVTZ
# DOI      : 10.1021/acs.jctc.9b01216,true

# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
#######################  #######################  ########################################  ############# ####### ################### ##############
# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
  1       1     A_1        1       1     A^{\prime\prime} _                                       3.54          _              _            false
Add cyanoacetylene 2020-02-11 14:17:17 +01:00			`# Molecule : Cyanoacetylene`
			`# Comment :`
Add missing data for new files 2020-02-14 11:23:53 +01:00			`# code : CFOUR`
Add cyanoacetylene 2020-02-11 14:17:17 +01:00			`# method : CC3(FC),aug-cc-pVTZ`
Regenerate QUEST#3 2020-03-05 14:53:51 +01:00			`# geom : CC3,aug-CC-pVTZ`
Add missing data for new files 2020-02-14 11:23:53 +01:00			`# DOI : 10.1021/acs.jctc.9b01216,true`
Add cyanoacetylene 2020-02-11 14:17:17 +01:00
			`# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe`
			`####################### ####################### ######################################## ############# ####### ################### ##############`
			`# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe`
Fix first symmetry alignment 2020-03-27 14:35:01 +01:00			`1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false`