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

# Molecule : Furan
# 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_1        1       1     A_2          (\mathrm{R};\pi \rightarrow 3s)         6.10          _              _            false
  1       1     A_1        1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.39          _              _            false
  1       1     A_1        2       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.68          _              _            false
  1       1     A_1        1       1     B_1          (\mathrm{R};\pi \rightarrow 3p)         6.65          _              _            false
  1       1     A_1        2       1     A_2          (\mathrm{R};\pi \rightarrow 3p)         6.82          _              _            false
  1       1     A_1        2       1     B_2          (\mathrm{R};\pi \rightarrow 3p)         7.25          _              _            false
Update data except QUEST#2 2021-03-29 16:33:35 +02:00			`# Molecule : Furan`
Add ADC(2.5) for QUEST#3 addon 2020-09-15 15:27:25 +02:00			`# 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_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.10 _ _ false`
			`1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false`
			`1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ false`
			`1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.65 _ _ false`
			`1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.82 _ _ false`
			`1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false`