QUESTDB_website/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat

# Molecule : Cyclopentadiene
# Comment  : 
# code     : CFOUR
# method   : CCSDT,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ 
# set      : QUEST#3,0

# 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_1        1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  5.56          _              _            false
Add cyclopentadiene 2020-02-05 16:54:23 +01:00			`# Molecule : Cyclopentadiene`
			`# Comment :`
Add missing geometry and code 2020-02-10 16:01:33 +01:00			`# code : CFOUR`
Add cyclopentadiene 2020-02-05 16:54:23 +01:00			`# method : CCSDT,aug-cc-pVTZ`
Add missing geometry and code 2020-02-10 16:01:33 +01:00			`# geom : CC3,aug-cc-pVTZ`
Change sets handling 2020-09-20 17:53:58 +02:00			`# set : QUEST#3,0`
Add cyclopentadiene 2020-02-05 16:54:23 +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 cyclopentadiene 2020-02-05 16:54:23 +01:00			`# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe`
Update data except QUEST#2 2021-03-29 16:33:35 +02:00			`1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 _ _ false`