QUESTDB_website/static/data/fluo/cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat

# Molecule : Cyanoacetylene
# Comment  : 
# code     : 
# method   : CCSD(T)(a)*,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ
# set      : QUEST#3,2

# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscillator strength    unsafe
#######################  #######################  ########################################  ############# ####### ##################### #############
# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
  1       1     A^\prime   1       1     A^{\prime\prime}  (\mathrm{V};\pi \rightarrow \pi^\star)  3.57          _              _            false
Update data except QUEST#2 2021-03-29 16:33:35 +02:00			`# Molecule : Cyanoacetylene`
Add missing files of QUEST#1 2020-02-15 17:40:52 +01:00			`# Comment :`
Regenerate QUEST#1 2020-03-10 18:31:13 +01:00			`# code :`
Update data except QUEST#2 2021-03-29 16:33:35 +02:00			`# method : CCSD(T)(a)*,aug-cc-pVTZ`
Fix infinity doublon 2020-02-27 12:11:00 +01:00			`# geom : CC3,aug-cc-pVTZ`
Update data except QUEST#2 2021-03-29 16:33:35 +02:00			`# set : QUEST#3,2`
Add missing files of QUEST#1 2020-02-15 17:40:52 +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 missing files of QUEST#1 2020-02-15 17:40:52 +01:00			`# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe`
Fix symmetry 2021-11-03 09:11:40 +01:00			`1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false`