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Fix ADC
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@ -147,7 +147,7 @@
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Cyclopropenone&$^1B_1 (\Val; n \ra \pis)$ & 4.26 &4.01 &4.21 &3.88 &4.66\\
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&$^1A_2 (\Val; n \ra \pis)$ & 5.55 &5.65 &5.57 &5.47 &5.61\\
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&$^1B_2 (\Ryd; n \ra 3s)$ & 6.34 &5.84 &6.32 &5.79 &6.64\\
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&$^1B_2 (\Val; \pi \ra \pis$) & 6.54 &6.46 &6.54 &6.33 &6.83\\
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&$^1B_2 (\Val; \pi \ra \pis)$ & 6.54 &6.46 &6.54 &6.33 &6.83\\
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&$^1B_2 (\Ryd; n \ra 3p)$ & 6.98 &6.56 &6.96 &6.43 &7.33\\
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&$^1A_1 (\Ryd; n \ra 3p)$ & 7.02 &6.47 &7.00 &6.41 &7.36\\
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&$^1A_1 (\Val; \pi \ra \pis)$ & 8.28 &8.28 &8.28 &8.10 &8.17\\
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@ -3,7 +3,7 @@
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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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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@ -11,7 +11,7 @@
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1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.79 _ _ false
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1 1 A_1 2 1 B_2 _ 6.33 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false
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1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.43 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.41 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.10 _ _ false
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@ -3,7 +3,7 @@
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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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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@ -11,7 +11,7 @@
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1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.61 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.64 _ _ false
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1 1 A_1 2 1 B_2 _ 6.83 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false
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1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.33 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.36 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.17 _ _ false
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@ -3,7 +3,7 @@
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# code :
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# method : CC2,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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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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@ -11,7 +11,7 @@
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1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.84 _ _ false
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1 1 A_1 2 1 B_2 _ 6.46 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false
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1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.56 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.47 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false
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@ -3,7 +3,7 @@
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# code :
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# method : CC3,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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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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@ -11,7 +11,7 @@
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1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false
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1 1 A_1 2 1 B_2 _ 6.54 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 _ _ false
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1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.96 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.00 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false
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