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Fix QUEST#3
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b1c5e04689
@ -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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@ -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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@ -1,9 +1,9 @@
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# Molecule : Cyclopropenone
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# Comment :
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# code : CFOUR
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# code :
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# method : CC3,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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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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@ -11,7 +11,7 @@
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1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false
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1 1 A_1 2 1 B_2 _ 6.56 _ _ false
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1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false
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1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.88 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ false
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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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@ -11,7 +11,7 @@
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1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false
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1 1 A_1 2 1 B_2 _ 6.59 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false
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1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.29 _ _ false
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@ -11,5 +11,5 @@
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1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false
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1 1 A_1 2 1 B_2 _ 6.61 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.06 _ _ false
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@ -1,9 +1,9 @@
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# Molecule : Cyclopropenone
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# Comment :
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# code : CFOUR
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# code :
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# method : CCSDT,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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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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@ -11,7 +11,7 @@
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1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.56 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.19 _ _ 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 (\pi \rightarrow \pi^\star) 6.54 _ _ false
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1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.86 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.87 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.29 _ _ false
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@ -1,9 +1,9 @@
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# Molecule : Cyclopropenone
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# Comment :
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# code : CFOUR
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# code :
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# method : CCSDT,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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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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@ -11,7 +11,7 @@
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1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.24 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false
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1 1 A_1 2 1 B_2 _ 6.53 _ _ false
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1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.53 _ _ false
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1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.95 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.99 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ false
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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) 4.53 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.44 _ _ false
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1 1 A_1 2 1 B_2 _ 6.82 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.82 _ _ false
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1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.09 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.12 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.35 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ 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) 6.32 _ _ false
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1 1 A_1 2 1 B_2 _ 6.60 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.60 _ _ false
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1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.48 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.54 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.22 _ _ false
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@ -11,7 +11,7 @@
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1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.04 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.85 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.51 _ _ false
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1 1 A_1 2 1 B_2 _ 6.82 _ _ false
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1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.82 _ _ false
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1 1 A_1 3 1 B_2 (n \rightarrow 3p) 7.07 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.28 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.19 _ _ false
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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) 4.26 87.7 0.000 false
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.55 91.0 _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.34 90.8 0.003 false
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1 1 A_1 2 1 B_2 _ 6.54 86.5 0.047 false
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1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 86.5 0.047 false
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1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 91.1 0.018 false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 91.2 0.003 false
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1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 90.8 0.320 false
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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) 4.28 87.7 0.000 false
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.56 91.0 _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.40 90.8 0.003 false
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1 1 A_1 2 1 B_2 _ 6.56 86.5 0.047 false
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1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 86.5 0.047 false
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1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.01 91.1 0.018 false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.08 91.2 0.003 false
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1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.26 90.8 0.320 false
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@ -11,6 +11,6 @@
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1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.13 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.5 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.22 _ _ false
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1 1 A_1 2 1 B_2 _ 6.1 _ _ false
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1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.1 _ _ false
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1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.1 _ _ true
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