QUESTDB_website/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ_double.dat

# Molecule : Hexatriene
# Comment  : 
# code     : 
# method   : CCSD,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ
# set      : QUEST#2,0

# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscillator strength    unsafe
#######################  #######################  ########################################  ############# ####### ##################### #############
# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
  1       1     A_g        2       1     A_g          (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.57          _              _            true
Update QUEST#2 2021-10-30 16:59:30 +02:00			`# Molecule : Hexatriene`
Add data from table 1 2020-03-26 16:30:20 +01:00			`# Comment :`
			`# code :`
Update QUEST#2 2021-10-30 16:59:30 +02:00			`# method : CCSD,aug-cc-pVTZ`
Add geometrie data for QUEST#2 2020-08-28 14:14:41 +02:00			`# geom : CC3,aug-cc-pVTZ`
Replace QUEST#2,1 by QUEST#2,0 2021-11-03 07:53:53 +01:00			`# set : QUEST#2,0`
Add data from table 1 2020-03-26 16:30:20 +01:00
Fix Oscillator strength typo 2020-10-08 18:36:03 +02:00			`# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe`
			`####################### ####################### ######################################## ############# ####### ##################### #############`
Add data from table 1 2020-03-26 16:30:20 +01:00			`# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe`
Update QUEST#2 2021-10-30 16:59:30 +02:00			`1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.57 _ _ true`