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Delete all Th and Theo
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : Theo.,Litt.
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# geom :
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# DOI :
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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'' (n \rightarrow \pi^\star) 4.29 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.97 _ _ false
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : Th.$^b$,Litt.
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# geom :
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# DOI :
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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 \Sigma_u^- (\pi \rightarrow \pi^\star) 6.96 _ _ false
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1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.3 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.26 _ _ false
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1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.2 _ _ false
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1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 6.9 _ _ false
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : Th.$^c$,Litt.
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# geom :
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# DOI :
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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 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false
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1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.43 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.58 _ _ false
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1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.41 _ _ false
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1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.05 _ _ false
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# Molecule : Cyclopropene
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# Comment :
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# code :
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# method : Theo.,Litt.
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# geom :
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# DOI :
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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 (\sigma \rightarrow \pi^\star) 6.89 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.11 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false
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1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.4 _ _ false
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# Molecule : Diazomethane
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# Comment :
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# code :
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# method : Theo.,Litt.
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# geom :
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# DOI :
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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 \pi^\star) 3.21 _ _ false
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1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.33 _ _ false
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1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.85 _ _ false
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1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.92 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.97 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 7.02 _ _ false
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# Molecule : Formamide
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# Comment :
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# code :
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# method : Theo.,Litt.
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# geom :
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# DOI :
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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'' (n \rightarrow \pi^\star) 5.63 _ _ false
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1 1 A_1 1 1 A' (n \rightarrow 3s) 6.62 _ _ false
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1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.22 _ _ false
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1 1 A_1 1 1 A' (n \rightarrow 3p) 7.66 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.34 _ _ false
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1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.74 _ _ false
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# Molecule : Ketene
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# Comment :
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# code :
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# method : Theo.,Litt.
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# geom :
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# DOI :
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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 \pi^\star) 3.74 _ _ false
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1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.82 _ _ false
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1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.0 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.62 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.42 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.69 _ _ false
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@ -1,11 +0,0 @@
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# Molecule : Methanimine
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# Comment :
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# code :
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# method : Th.$^d$,Litt.
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# geom :
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# DOI :
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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'' (n \rightarrow \pi^\star) 5.32 _ _ false
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# Molecule : Methanimine
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# Comment :
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# code :
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# method : Th.$^e$,Litt.
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# geom :
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# DOI :
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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'' (n \rightarrow \pi^\star) 5.18 _ _ false
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# Molecule : Nitrosomethane
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# Comment :
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# code :
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# method : Theo.,Litt.
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# geom :
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# DOI :
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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'' (n \rightarrow \pi^\star) 1.76 _ _ false
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1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 4.96 _ _ false
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1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.54 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.42 _ _ false
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1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.55 _ _ false
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