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

# Molecule : Benzene
# 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_abs         %T1            f            is unsafe
  1       1     A_{1g}     1       1     B_{2u}       (\mathrm{V};\pi \rightarrow \pi^\star)  5.14          _              _            false
  1       1     A_{1g}     1       1     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  6.47          _              _            false
  1       1     A_{1g}     1       1     E_{1g}       (\mathrm{R};\pi \rightarrow 3s)         6.54          _              _            false
  1       1     A_{1g}     1       1     A_{2u}       (\mathrm{R};\pi \rightarrow 3p)         7.09          _              _            false
  1       1     A_{1g}     1       1     E_{2u}       (\mathrm{R};\pi \rightarrow 3p)         7.16          _              _            false
Add ADC(2.5) for QUEST#3 addon 2020-09-15 15:27:25 +02:00			`# Molecule : Benzene`
			`# Comment :`
Update data except QUEST#2 2021-03-29 16:33:35 +02:00			`# code :`
			`# method : CCSD(T)(a)*,aug-cc-pVTZ`
Add ADC(2.5) for QUEST#3 addon 2020-09-15 15:27:25 +02:00			`# geom : CC3,aug-cc-pVTZ`
Update data except QUEST#2 2021-03-29 16:33:35 +02:00			`# set : QUEST#3,2`
Add ADC(2.5) for QUEST#3 addon 2020-09-15 15:27:25 +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 ADC(2.5) for QUEST#3 addon 2020-09-15 15:27:25 +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_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false`
			`1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false`
			`1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.54 _ _ false`
			`1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false`
			`1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.16 _ _ false`