QUESTDB_website/static/data/abs/cyclopropene_CCSD(T)(a)_aug-cc-pVTZ.dat

# Molecule : Cyclopropene
# Comment  : 
# code     : 
# method   : CCSD(T)(a)*,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ
# set      : QUEST#1,2

# 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_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68          _              _            false
  1       1     A_1        1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.74          _              _            false
Update data except QUEST#2 2021-03-29 16:33:35 +02:00			`# Molecule : Cyclopropene`
Add QUEST#4 data files 2020-04-30 15:20:39 +02:00			`# Comment :`
			`# code :`
Update data except QUEST#2 2021-03-29 16:33:35 +02:00			`# method : CCSD(T)(a)*,aug-cc-pVTZ`
Add geometrie metadata for QUEST#4 2020-08-31 09:47:12 +02:00			`# geom : CC3,aug-cc-pVTZ`
Update data except QUEST#2 2021-03-29 16:33:35 +02:00			`# set : QUEST#1,2`
Add QUEST#4 data files 2020-04-30 15:20:39 +02:00
Fix Oscillator strength typo 2020-10-08 18:36:03 +02:00			`# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe`
			`####################### ####################### ######################################## ############# ####### ##################### #############`
Add QUEST#4 data files 2020-04-30 15:20:39 +02:00			`# 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_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false`
			`1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ false`