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Continue to fix experimental
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# Molecule : Benzene
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# Comment :
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# code :
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# method : experimental
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# geom :
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.90 _ _ false
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1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.20 _ _ false
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1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.33 _ _ false
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1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 6.93 _ _ false
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1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 6.95 _ _ false
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# Molecule : Cyclopentadiene
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# Comment :
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# code :
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# method : experimental
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# geom :
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.63 _ _ false
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1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.35 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.31 _ _ false
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# Molecule : Cyclopentadiene
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# Comment :
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# code :
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# method : experimental
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# geom :
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.20 _ _ false
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1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.26 _ _ false
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.2 _ _ true
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# Molecule : Furan
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# Comment :
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# code :
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# method : experimental
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# geom :
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.06 _ _ false
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.44 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.0 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.2 _ _ false
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# Molecule : Isobutene
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# Comment :
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# code :
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# method : experimental
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# geom :
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.17 _ _ false
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1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 6.71 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.3 _ _ false
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# Molecule : Pyrazine
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# Comment :
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# code :
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# method : experimental
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# geom :
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.81 _ _ false
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1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.10 _ _ false
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1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.51 _ _ false
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1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.67 _ _ false
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# Molecule : Pyridazine
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# Comment :
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# code :
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# method : experimental
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# geom :
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.36 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.02 _ _ false
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.01 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.61 _ _ false
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1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.00 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.50 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.06 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.55 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.33 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.68 _ _ false
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# Molecule : Pyridine
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# Comment :
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# code :
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# method : experimental
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# geom :
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.78 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.99 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.40 _ _ false
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1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.25 _ _ false
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1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.20 _ _ false
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1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.39 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.86 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.12 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.47 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.40 _ _ false
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1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.09 _ _ false
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# Molecule : Pyrimidine
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# Comment :
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# code :
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# method : experimental
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# geom :
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.18 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.69 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.18 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.67 _ _ false
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1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.02 _ _ false
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.85 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.42 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.18 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.93 _ _ false
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# Molecule : Thiophene
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# Comment :
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# code :
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# method : experimental
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# geom :
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.83 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.74 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.62 _ _ false
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# Molecule : Thiophene
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# Comment :
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# code :
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# method : experimental
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# geom :
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# DOI : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false
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1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.71 _ _ false
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1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.47 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.60 _ _ false
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