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

# Molecule : Thioacrolein
# Comment  : 
# code     : 
# method   : TBE,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ
# set      : QUEST#5,0

# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscillator strength    unsafe
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# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
  1       1     A^\prime   1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    2.11          86.4           0.000        false
  1       1     A^\prime   1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.91          96.9           _            false
Add QUEST#5 data 2020-07-23 17:27:44 +02:00			`# Molecule : Thioacrolein`
			`# Comment :`
			`# code :`
Use TBE instead of TBE(FC) in QUEST#5 data 2020-09-09 18:19:27 +02:00			`# method : TBE,aug-cc-pVTZ`
Add geometries metadata for QUEST#5 2020-09-01 17:39:29 +02:00			`# geom : CC3,aug-cc-pVTZ`
Change sets handling 2020-09-20 17:53:58 +02:00			`# set : QUEST#5,0`
Add QUEST#5 data 2020-07-23 17:27:44 +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#5 data 2020-07-23 17:27:44 +02:00			`# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe`
Fix QUEST#5 symmetry 2020-07-29 16:36:14 +02:00			`1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.11 86.4 0.000 false`
			`1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.91 96.9 _ false`