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Merge branch 'master' into newDataOldQuest
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\initialState[Benzoquinone]{^1A_g}
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\initialState[Benzoquinone]{^1A_g}
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\initialState[Hexatriene]{^1A_g}
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\initialState[Hexatriene]{^1A_g}
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\initialState[Naphthalene]{^1A_g}
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\initialState[Naphthalene]{^1A_g}
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\initialState[Octatetraene]{^1A_g}
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\initialState[Nitroxyl]{^1A^\prime}
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\initialState[Nitroxyl]{^1A^\prime}
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\initialState[Thioacrolein]{^1A^\prime}
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\initialState[Thioacrolein]{^1A^\prime}
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\end{dfbOptions}
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\end{dfbOptions}
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\begin{tabular}
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\begin{tabular}
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& Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [TBE] & $f$ [TBE] & TBE & Method & Safe ? & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\
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& Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE & Method & Safe ? & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\
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1 & Aza-naphthalene & 10 & 710 & $^1B_{3g}$ & 1 & V & npi & 88.5 & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & 3.11 & 3.55 & 3.52 & 3.35 & 3.31 & 3.05 & 3.24 & 3.15 \\
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1 & Aza-naphthalene & 10 & 710 & $^1B_{3g}$ & 1 & V & npi & 88.5 & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & 3.11 & 3.55 & 3.52 & 3.35 & 3.31 & 3.05 & 3.24 & 3.15 \\
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2 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 86.5 & 0.190 & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & 4.28 & 4.33 & 4.32 & 4.34 & 4.09 & 4.41 & 4.08 & 4.25 \\
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2 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 86.5 & 0.190 & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & 4.28 & 4.33 & 4.32 & 4.34 & 4.09 & 4.41 & 4.08 & 4.25 \\
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3 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 88.5 & & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & 4.34 & 4.67 & 4.65 & 4.55 & 4.44 & 4.36 & 4.35 & 4.36 \\
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3 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 88.5 & & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & 4.34 & 4.67 & 4.65 & 4.55 & 4.44 & 4.36 & 4.35 & 4.36 \\
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4 & & 10 & 710 & $^1B_{2g}$ & 1 & V & npi & 87.3 & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.44 & 5.13 & & 4.85 & 4.65 & 4.65 & 4.53 & 4.91 & 4.88 & 4.74 & 4.65 & 4.46 & 4.78 & 4.62 \\
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4 & & 10 & 710 & $^1B_{2g}$ & 1 & V & npi & 87.3 & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.44 & 5.13 & & 4.85 & 4.65 & 4.65 & 4.53 & 4.91 & 4.88 & 4.74 & 4.65 & 4.46 & 4.78 & 4.62 \\
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5 & & 10 & 710 & $^1B_{2g}$ & 1 & V & npi & 84.1 & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.13 & 4.84 & 5.64 & & 5.33 & 5.06 & 5.02 & 4.86 & 5.40 & 5.38 & 5.20 & 5.14 & 4.87 & 5.16 & 5.02 \\
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5 & & 10 & 710 & $^1B_{2g}$ & 1 & V & npi & 84.1 & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.13 & 4.84 & 5.64 & & 5.33 & 5.06 & 5.02 & 4.86 & 5.40 & 5.38 & 5.20 & 5.14 & 4.87 & 5.16 & 5.02 \\
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6 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 82.6 & & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.40 & 5.40 & 5.13 & 5.93 & 5.87 & 5.59 & 5.64 & 5.11 & 5.75 & 5.43 \\
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6 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 82.6 & & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.40 & 5.40 & 5.13 & 5.93 & 5.87 & 5.59 & 5.64 & 5.11 & 5.75 & 5.43 \\
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7 & & 10 & 710 & $^1A_u$ & 1 & V & npi & 83.1 & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.86 & 5.49 & 5.91 & & 5.68 & 5.52 & 5.45 & 5.34 & 5.76 & 5.77 & 5.68 & 5.53 & 5.48 & 5.33 & 5.41 \\
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7 & & 10 & 710 & $^1A_u$ & 1 & V & npi & 83.1 & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.86 & 5.49 & 5.91 & & 5.68 & 5.52 & 5.45 & 5.34 & 5.76 & 5.77 & 5.68 & 5.53 & 5.48 & 5.33 & 5.41 \\
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8 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & 88.5 & 0.028 & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.08 & 5.66 & 6.26 & & 5.88 & 5.76 & 5.70 & 5.63 & 5.72 & 5.77 & 5.74 & 5.50 & 5.64 & 5.51 & 5.58 \\
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8 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & 88.5 & 0.028 & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.08 & 5.66 & 6.26 & & 5.88 & 5.76 & 5.70 & 5.63 & 5.72 & 5.77 & 5.74 & 5.50 & 5.64 & 5.51 & 5.58 \\
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9 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 85.3 & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.93 & 5.92 & 6.54 & & 6.08 & 5.94 & 5.90 & 5.81 & 5.88 & 5.85 & 5.88 & 5.64 & 5.96 & 5.67 & 5.82 \\
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9 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 85.3 & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.93 & 5.92 & 6.54 & & 6.08 & 5.94 & 5.90 & 5.81 & 5.88 & 5.85 & 5.88 & 5.64 & 5.96 & 5.67 & 5.82 \\
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10 & & 10 & 710 & $^1A_u$ & 1 & V & npi & 84.8 & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.90 & 5.83 & 6.64 & & 6.37 & 6.06 & 6.06 & 5.89 & 6.39 & 6.37 & 6.19 & 6.12 & 5.84 & 6.26 & 6.05 \\
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10 & & 10 & 710 & $^1A_u$ & 1 & V & npi & 84.8 & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.90 & 5.83 & 6.64 & & 6.37 & 6.06 & 6.06 & 5.89 & 6.39 & 6.37 & 6.19 & 6.12 & 5.84 & 6.26 & 6.05 \\
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11 & & 10 & 710 & $^1A_g$ & 1 & R & n3s & 90.5 & & 6.50 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.11 & 5.96 & 6.98 & & 6.71 & 6.57 & 6.61 & 6.49 & 6.87 & 6.76 & 6.49 & 6.68 & 6.07 & & \\
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11 & & 10 & 710 & $^1A_g$ & 1 & R & n3s & 90.5 & & 6.50 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.11 & 5.96 & 6.98 & & 6.71 & 6.57 & 6.61 & 6.49 & 6.87 & 6.76 & 6.49 & 6.68 & 6.07 & & \\
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12 & & 10 & 710 & $^3B_{3g}$ & 3 & V & npi & 96.5 & & 2.82 & CC3/AVTZ & N & & 3.13 & 2.73 & 3.36 & & 3.04 & & & 2.82 & 3.36 & 3.24 & 3.07 & 3.04 & 2.76 & 2.88 & 2.82 \\
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12 & & 10 & 710 & $^3B_{3g}$ & 3 & V & npi & 96.5 & & 2.82 & CC3/AVTZ & N & & 3.13 & 2.73 & 3.36 & & 3.04 & & & 2.82 & 3.36 & 3.24 & 3.07 & 3.04 & 2.76 & 2.88 & 2.82 \\
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13 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & 97.2 & & 3.67 & CC3/AVTZ & N & & 3.99 & 3.83 & 4.16 & & 3.70 & & & 3.67 & 3.86 & 3.86 & 3.85 & 3.67 & 3.84 & 3.30 & 3.57 \\
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13 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & 97.2 & & 3.67 & CC3/AVTZ & N & & 3.99 & 3.83 & 4.16 & & 3.70 & & & 3.67 & 3.86 & 3.86 & 3.85 & 3.67 & 3.84 & 3.30 & 3.57 \\
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14 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 97.7 & & 3.75 & CC3/AVTZ & N & & 4.19 & 3.98 & 4.15 & & 3.59 & & & 3.75 & 3.96 & 3.97 & 3.97 & 3.80 & 3.97 & 3.44 & 3.71 \\
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14 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 97.7 & & 3.75 & CC3/AVTZ & N & & 4.19 & 3.98 & 4.15 & & 3.59 & & & 3.75 & 3.96 & 3.97 & 3.97 & 3.80 & 3.97 & 3.44 & 3.71 \\
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15 & & 10 & 710 & $^3B_{1u}$ & 3 & V & npi & 97.1 & & 3.77 & CC3/AVTZ & N & & 4.03 & 3.79 & 4.15 & & 3.89 & & & 3.77 & 4.12 & 4.11 & 4.00 & 3.92 & 3.79 & 3.71 & 3.75 \\
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15 & & 10 & 710 & $^3B_{1u}$ & 3 & V & npi & 97.1 & & 3.77 & CC3/AVTZ & N & & 4.03 & 3.79 & 4.15 & & 3.89 & & & 3.77 & 4.12 & 4.11 & 4.00 & 3.92 & 3.79 & 3.71 & 3.75 \\
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16 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 48.0 & & 4.34 & CC3/AVTZ & N & & 4.58 & 4.33 & 4.80 & & 4.55 & & & 4.34 & 4.71 & 4.71 & 4.59 & 4.49 & 4.34 & 4.42 & 4.38 \\
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16 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 48.0 & & 4.34 & CC3/AVTZ & N & & 4.58 & 4.33 & 4.80 & & 4.55 & & & 4.34 & 4.71 & 4.71 & 4.59 & 4.49 & 4.34 & 4.42 & 4.38 \\
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17 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 95.3 & & 4.61 & CC3/AVTZ & N & & 4.80 & 4.48 & 5.29 & & 4.98 & & & 4.61 & 5.10 & 5.08 & 4.88 & 4.85 & 4.52 & 4.96 & 4.74 \\
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17 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 95.3 & & 4.61 & CC3/AVTZ & N & & 4.80 & 4.48 & 5.29 & & 4.98 & & & 4.61 & 5.10 & 5.08 & 4.88 & 4.85 & 4.52 & 4.96 & 4.74 \\
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18 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 96.6 & & 4.75 & CC3/AVTZ & N & & 5.06 & 5.00 & 5.29 & & 4.83 & & & 4.75 & 4.93 & 4.94 & 4.96 & 4.75 & 4.98 & 4.44 & 4.71 \\
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18 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 96.6 & & 4.75 & CC3/AVTZ & N & & 5.06 & 5.00 & 5.29 & & 4.83 & & & 4.75 & 4.93 & 4.94 & 4.96 & 4.75 & 4.98 & 4.44 & 4.71 \\
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19 & & 10 & 710 & $^3A_u$ & 3 & V & npi & 96.6 & & 4.87 & CC3/AVTZ & N & & 5.20 & 4.94 & 5.22 & & 5.01 & & & 4.87 & 5.21 & 5.22 & 5.13 & 5.02 & 4.93 & 4.82 & 4.88 \\
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19 & & 10 & 710 & $^3A_u$ & 3 & V & npi & 96.6 & & 4.87 & CC3/AVTZ & N & & 5.20 & 4.94 & 5.22 & & 5.01 & & & 4.87 & 5.21 & 5.22 & 5.13 & 5.02 & 4.93 & 4.82 & 4.88 \\
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20 & Benzoquinone & 8 & 710 & $^1B_{1g}$ & 1 & V & npi & 85.3 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.02 & 2.82 & 3.24 & 2.92 & 3.13 & 2.94 & 2.89 & 2.79 & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2.82 \\
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20 & Benzoquinone & 8 & 710 & $^1B_{1g}$ & 1 & V & npi & 85.3 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.02 & 2.82 & 3.24 & 2.92 & 3.13 & 2.94 & 2.89 & 2.79 & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2.82 \\
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21 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 84.1 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.18 & 2.98 & 3.40 & 3.08 & 3.30 & 3.10 & 3.04 & 2.94 & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2.98 \\
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21 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 84.1 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.18 & 2.98 & 3.40 & 3.08 & 3.30 & 3.10 & 3.04 & 2.94 & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2.98 \\
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22 & & 8 & 710 & $^1A_g$ & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & & & & & & & 6.85 & 6.02 & & & & & & & \\
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22 & & 8 & 710 & $^1A_g$ & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & & & & & & & 6.85 & 6.02 & & & & & & & \\
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23 & & 8 & 710 & $^1B_{3g}$ & 1 & V & ppi & 88.6 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.89 & 4.63 & 5.08 & 4.62 & 4.87 & 4.64 & 4.62 & 4.53 & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4.51 \\
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23 & & 8 & 710 & $^1B_{3g}$ & 1 & V & ppi & 88.6 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.89 & 4.63 & 5.08 & 4.62 & 4.87 & 4.64 & 4.62 & 4.53 & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4.51 \\
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24 & & 8 & 710 & $^1B_{1u}$ & 1 & V & ppi & 88.4 & 0.471 & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 5.59 & 5.57 & 5.96 & & 5.87 & 5.62 & 5.65 & 5.58 & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5.44 \\
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24 & & 8 & 710 & $^1B_{1u}$ & 1 & V & ppi & 88.4 & 0.471 & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 5.59 & 5.57 & 5.96 & & 5.87 & 5.62 & 5.65 & 5.58 & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5.44 \\
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25 & & 8 & 710 & $^1B_{3u}$ & 1 & V & npi & 79.8 & 0.001 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.80 & 5.60 & 6.44 & 6.22 & 6.44 & 6.00 & 5.96 & 5.75 & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5.58 \\
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25 & & 8 & 710 & $^1B_{3u}$ & 1 & V & npi & 79.8 & 0.001 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.80 & 5.60 & 6.44 & 6.22 & 6.44 & 6.00 & 5.96 & 5.75 & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5.58 \\
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26 & & 8 & 710 & $^1B_{2g}$ & 1 & V & npi & 76.2 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.55 & 5.76 & 6.75 & & 6.75 & 6.25 & 6.18 & 5.94 & 6.64 & 6.72 & 6.41 & 6.35 & 5.71 & 5.53 & 5.62 \\
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26 & & 8 & 710 & $^1B_{2g}$ & 1 & V & npi & 76.2 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.55 & 5.76 & 6.75 & & 6.75 & 6.25 & 6.18 & 5.94 & 6.64 & 6.72 & 6.41 & 6.35 & 5.71 & 5.53 & 5.62 \\
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27 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 74.8 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.78 & 6.32 & 7.27 & & 7.17 & 6.65 & 6.55 & 6.27 & 7.08 & 7.14 & 6.86 & 6.80 & 6.27 & 6.06 & 6.17 \\
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27 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 74.8 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.78 & 6.32 & 7.27 & & 7.17 & 6.65 & 6.55 & 6.27 & 7.08 & 7.14 & 6.86 & 6.80 & 6.27 & 6.06 & 6.17 \\
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28 & & 8 & 710 & $^1B_{1g}$ & 1 & V & npi & 83.5 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.74 & 6.37 & 6.83 & & 6.73 & 6.50 & 6.48 & 6.34 & 6.92 & 6.96 & 6.77 & 6.67 & 6.29 & 6.22 & 6.26 \\
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28 & & 8 & 710 & $^1B_{1g}$ & 1 & V & npi & 83.5 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.74 & 6.37 & 6.83 & & 6.73 & 6.50 & 6.48 & 6.34 & 6.92 & 6.96 & 6.77 & 6.67 & 6.29 & 6.22 & 6.26 \\
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29 & & 8 & 710 & $^1B_{2g}$ & 1 & V & npi & 86.6 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.23 & 7.24 & 7.72 & & 7.59 & 7.32 & 7.31 & 7.20 & 7.74 & 7.81 & 7.62 & 7.50 & 7.20 & 7.12 & 7.16 \\
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29 & & 8 & 710 & $^1B_{2g}$ & 1 & V & npi & 86.6 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.23 & 7.24 & 7.72 & & 7.59 & 7.32 & 7.31 & 7.20 & 7.74 & 7.81 & 7.62 & 7.50 & 7.20 & 7.12 & 7.16 \\
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30 & & 8 & 710 & $^3B_{1g}$ & 3 & V & npi & 96.0 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.74 & 2.51 & 2.90 & 2.64 & 2.78 & & & 2.56 & 2.93 & 3.03 & 2.86 & 2.71 & 2.42 & 2.63 & 2.53 \\
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30 & & 8 & 710 & $^3B_{1g}$ & 3 & V & npi & 96.0 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.74 & 2.51 & 2.90 & 2.64 & 2.78 & & & 2.56 & 2.93 & 3.03 & 2.86 & 2.71 & 2.42 & 2.63 & 2.53 \\
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31 & & 8 & 710 & $^3A_u$ & 3 & V & npi & 95.6 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.91 & 2.68 & 3.05 & 2.81 & 2.94 & & & 2.71 & 3.06 & 3.19 & 3.02 & 2.83 & 2.55 & 2.85 & 2.70 \\
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31 & & 8 & 710 & $^3A_u$ & 3 & V & npi & 95.6 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.91 & 2.68 & 3.05 & 2.81 & 2.94 & & & 2.71 & 3.06 & 3.19 & 3.02 & 2.83 & 2.55 & 2.85 & 2.70 \\
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32 & & 8 & 710 & $^3B_{1u}$ & 3 & V & ppi & 97.7 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.47 & 3.30 & 3.39 & 2.88 & 3.09 & & & 3.14 & 3.37 & 3.39 & 3.36 & 3.22 & 3.26 & 2.84 & 3.05 \\
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32 & & 8 & 710 & $^3B_{1u}$ & 3 & V & ppi & 97.7 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.47 & 3.30 & 3.39 & 2.88 & 3.09 & & & 3.14 & 3.37 & 3.39 & 3.36 & 3.22 & 3.26 & 2.84 & 3.05 \\
|
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33 & & 8 & 710 & $^3B_{3g}$ & 3 & V & ppi & 97.9 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.72 & 3.55 & 3.66 & 3.24 & 3.46 & & & 3.44 & 3.74 & 3.73 & 3.68 & 3.60 & 3.57 & 3.12 & 3.35 \\
|
33 & & 8 & 710 & $^3B_{3g}$ & 3 & V & ppi & 97.9 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.72 & 3.55 & 3.66 & 3.24 & 3.46 & & & 3.44 & 3.74 & 3.73 & 3.68 & 3.60 & 3.57 & 3.12 & 3.35 \\
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34 & Cyclopentadienone & 6 & 56 & $^1A_2$ & 1 & V & npi & 88.5 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.96 & 2.86 & 3.15 & 2.92 & 3.12 & 2.99 & 2.99 & 2.94 & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2.86 \\
|
34 & Cyclopentadienone & 6 & 56 & $^1A_2$ & 1 & V & npi & 88.5 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.96 & 2.86 & 3.15 & 2.92 & 3.12 & 2.99 & 2.99 & 2.94 & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2.86 \\
|
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35 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 91.2 & 0.004 & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.74 & 3.58 & 3.87 & 3.55 & 3.77 & 3.60 & 3.59 & 3.54 & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3.46 \\
|
35 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 91.2 & 0.004 & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.74 & 3.58 & 3.87 & 3.55 & 3.77 & 3.60 & 3.59 & 3.54 & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3.46 \\
|
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36 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 3.1 & 0.000 & 5.02 & NEVPT2/AVTZ & N & & & & & & & & & 6.12 & & & & & & 4.37 & \\
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36 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 3.1 & 0.000 & 5.02 & NEVPT2/AVTZ & N & & & & & & & & & 6.12 & & & & & & 4.37 & \\
|
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37 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 49.9 & 0.131 & 6.00 & NEVPT2/AVTZ & N & & & & & & & & & 7.10 & & & & & & 4.59 & \\
|
37 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 49.9 & 0.131 & 6.00 & NEVPT2/AVTZ & N & & & & & & & & & 7.10 & & & & & & 4.59 & \\
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38 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 73.6 & 0.090 & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.58 & 6.50 & 6.72 & & 6.68 & 6.40 & 6.33 & 6.21 & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & 6.64 \\
|
38 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 73.6 & 0.090 & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.58 & 6.50 & 6.72 & & 6.68 & 6.40 & 6.33 & 6.21 & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & 6.46 \\
|
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39 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.50 & 2.34 & 2.43 & 2.11 & 2.28 & & & 2.28 & 2.57 & 2.57 & 2.50 & 2.44 & 2.36 & 1.97 & 2.17 \\
|
39 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.50 & 2.34 & 2.43 & 2.11 & 2.28 & & & 2.28 & 2.57 & 2.57 & 2.50 & 2.44 & 2.36 & 1.97 & 2.17 \\
|
||||||
40 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 96.9 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.52 & 2.80 & 2.57 & 2.75 & & & 2.64 & 2.87 & 2.99 & 2.83 & 2.66 & 2.39 & 2.67 & 2.53 \\
|
40 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 96.9 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.52 & 2.80 & 2.57 & 2.75 & & & 2.64 & 2.87 & 2.99 & 2.83 & 2.66 & 2.39 & 2.67 & 2.53 \\
|
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41 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.2 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.42 & 4.31 & 4.31 & 3.95 & 4.13 & & & 4.19 & 4.28 & 4.31 & 4.31 & 4.16 & 4.27 & 3.89 & 4.08 \\
|
41 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.2 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.42 & 4.31 & 4.31 & 3.95 & 4.13 & & & 4.19 & 4.28 & 4.31 & 4.31 & 4.16 & 4.27 & 3.89 & 4.08 \\
|
||||||
42 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & & & & & & & & 6.05 & & & & & & 4.30 & \\
|
42 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & & & & & & & & 6.05 & & & & & & 4.30 & \\
|
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43 & Cyclopentadienethione & 6 & 56 & $^1A_2$ & 1 & V & npi & 87.2 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.71 & 1.75 & 1.68 & 1.69 & 1.84 & 1.73 & 1.75 & 1.71 & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & 1.59 \\
|
43 & Cyclopentadienethione & 6 & 56 & $^1A_2$ & 1 & V & npi & 87.2 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.71 & 1.75 & 1.68 & 1.69 & 1.84 & 1.73 & 1.75 & 1.71 & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & 1.59 \\
|
||||||
44 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 85.3 & 0.000 & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.90 & 2.75 & 3.03 & 2.76 & 2.92 & 2.71 & 2.69 & 2.62 & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & 2.51 \\
|
44 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 85.3 & 0.000 & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.90 & 2.75 & 3.03 & 2.76 & 2.92 & 2.71 & 2.69 & 2.62 & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & 2.51 \\
|
||||||
45 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 1.1 & 0.000 & 3.16 & NEVPT2/AVTZ & N & & & & & & & & & 4.40 & & & & & & 2.34 & \\
|
45 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 1.1 & 0.000 & 3.16 & NEVPT2/AVTZ & N & & & & & & & & & 4.40 & & & & & & 2.34 & \\
|
||||||
46 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 89.2 & 0.378 & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 5.01 & 5.02 & & 5.11 & 4.96 & 4.99 & 4.94 & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & 4.70 \\
|
46 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 89.2 & 0.378 & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 5.01 & 5.02 & & 5.11 & 4.96 & 4.99 & 4.94 & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & 4.70 \\
|
||||||
47 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 51.7 & 0.003 & 5.43 & NEVPT2/AVTZ & N & & & & & & & & & 5.89 & & & & & & 4.19 & \\
|
47 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 51.7 & 0.003 & 5.43 & NEVPT2/AVTZ & N & & & & & & & & & 5.89 & & & & & & 4.19 & \\
|
||||||
48 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 97.0 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.43 & 1.41 & 1.38 & 1.47 & 1.47 & & & 1.47 & 1.62 & 1.71 & 1.61 & 1.47 & 1.31 & 1.32 & 1.32 \\
|
48 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 97.0 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.43 & 1.41 & 1.38 & 1.47 & 1.47 & & & 1.47 & 1.62 & 1.71 & 1.61 & 1.47 & 1.31 & 1.32 & 1.32 \\
|
||||||
49 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.1 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.15 & 1.97 & 2.07 & 1.78 & 1.78 & & & 1.88 & 2.22 & 2.22 & 2.14 & 2.08 & 1.99 & 1.52 & 1.76 \\
|
49 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.1 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.15 & 1.97 & 2.07 & 1.78 & 1.78 & & & 1.88 & 2.22 & 2.22 & 2.14 & 2.08 & 1.99 & 1.52 & 1.76 \\
|
||||||
50 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.1 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.60 & 2.54 & 2.26 & 2.26 & & & 2.52 & 2.60 & 2.63 & 2.62 & 2.48 & 2.55 & 2.18 & 2.37 \\
|
50 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.1 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.60 & 2.54 & 2.26 & 2.26 & & & 2.52 & 2.60 & 2.63 & 2.62 & 2.48 & 2.55 & 2.18 & 2.37 \\
|
||||||
51 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & & & & & & & & 4.39 & & & & & & 2.35 & \\
|
51 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & & & & & & & & 4.39 & & & & & & 2.35 & \\
|
||||||
52 & Diazirine & 3 & 13 & $^1B_1$ & 1 & V & npi & 92.5 & 0.002 & 4.09 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 4.28 & 4.2 & 4.28 & 4.03 & 4.18 & 4.12 & 4.12 & 4.11 & 4.33 & 4.33 & 4.28 & 4.14 & 4.21 & 3.82 & 4.02 \\
|
52 & Diazirine & 3 & 13 & $^1B_1$ & 1 & V & npi & 92.5 & 0.002 & 4.09 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 4.28 & 4.2 & 4.28 & 4.03 & 4.18 & 4.12 & 4.12 & 4.11 & 4.33 & 4.33 & 4.28 & 4.14 & 4.21 & 3.82 & 4.02 \\
|
||||||
53 & & 3 & 13 & $^1B_2$ & 1 & V & spi & 90.9 & & & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N & & 7.74 & 7.45 & 7.52 & 7.01 & 7.39 & 7.33 & 7.32 & 7.31 & 7.58 & 7.56 & 7.52 & 7.39 & 7.47 & 7.00 & 7.24 \\
|
53 & & 3 & 13 & $^1B_2$ & 1 & V & spi & 90.9 & & 7.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.74 & 7.45 & 7.52 & 7.01 & 7.39 & 7.33 & 7.32 & 7.31 & 7.58 & 7.56 & 7.52 & 7.39 & 7.47 & 7.00 & 7.24 \\
|
||||||
54 & & 3 & 13 & $^1A_2$ & 1 & R & n3s & 93.5 & 0.000 & 7.44 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.94 & 7.26 & 7.67 & 7.48 & 7.55 & 7.47 & 7.46 & 7.45 & 7.72 & 7.63 & 7.51 & 7.58 & 7.33 & 7.34 & 7.34 \\
|
54 & & 3 & 13 & $^1A_2$ & 1 & R & n3s & 93.5 & 0.000 & 7.44 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.94 & 7.26 & 7.67 & 7.48 & 7.55 & 7.47 & 7.46 & 7.45 & 7.72 & 7.63 & 7.51 & 7.58 & 7.33 & 7.34 & 7.34 \\
|
||||||
55 & & 3 & 13 & $^1A_1$ & 1 & R & n3p & 93.8 & 0.132 & 8.03 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.91 & 7.81 & 8.22 & 8.06 & 8.11 & 8.05 & 8.05 & 8.04 & 8.22 & 8.14 & 8.03 & 8.07 & 7.87 & 7.97 & 7.92 \\
|
55 & & 3 & 13 & $^1A_1$ & 1 & R & n3p & 93.8 & 0.132 & 8.03 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.91 & 7.81 & 8.22 & 8.06 & 8.11 & 8.05 & 8.05 & 8.04 & 8.22 & 8.14 & 8.03 & 8.07 & 7.87 & 7.97 & 7.92 \\
|
||||||
56 & & 3 & 13 & $^3B_1$ & 3 & V & npi & 98.2 & & 3.49 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 3.63 & 3.55 & 3.61 & 3.46 & 3.53 & & & 3.51 & 3.76 & 3.77 & 3.70 & 3.60 & 3.55 & 3.20 & 3.38 \\
|
56 & & 3 & 13 & $^3B_1$ & 3 & V & npi & 98.2 & & 3.49 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 3.63 & 3.55 & 3.61 & 3.46 & 3.53 & & & 3.51 & 3.76 & 3.77 & 3.70 & 3.60 & 3.55 & 3.20 & 3.38 \\
|
||||||
57 & & 3 & 13 & $^3B_2$ & 3 & V & ppi & 98.8 & & 5.06 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.55 & 5.33 & 5.29 & 4.78 & 5.03 & & & 5.05 & 5.25 & 5.25 & 5.29 & 5.14 & 5.32 & 4.65 & 4.99 \\
|
57 & & 3 & 13 & $^3B_2$ & 3 & V & ppi & 98.8 & & 5.06 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.55 & 5.33 & 5.29 & 4.78 & 5.03 & & & 5.05 & 5.25 & 5.25 & 5.29 & 5.14 & 5.32 & 4.65 & 4.99 \\
|
||||||
58 & & 3 & 13 & $^3A_2$ & 3 & V & npi & 98.3 & & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.44 & 6.28 & 6.28 & 5.89 & 6.17 & & & 6.13 & 6.52 & 6.52 & 6.44 & 6.37 & 6.27 & 5.80 & 6.04 \\
|
58 & & 3 & 13 & $^3A_2$ & 3 & V & npi & 98.3 & & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.44 & 6.28 & 6.28 & 5.89 & 6.17 & & & 6.13 & 6.52 & 6.52 & 6.44 & 6.37 & 6.27 & 5.80 & 6.04 \\
|
||||||
59 & & 3 & 13 & $^3A_1$ & 3 & R & n3p & 98.4 & & & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & N & & 6.97 & 6.75 & 6.96 & 6.7 & 6.81 & & & 6.83 & 6.99 & 6.95 & 6.89 & 6.85 & 6.77 & 6.68 & 6.73 \\
|
59 & & 3 & 13 & $^3A_1$ & 3 & R & n3p & 98.4 & & 6.81 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.97 & 6.75 & 6.96 & 6.7 & 6.81 & & & 6.83 & 6.99 & 6.95 & 6.89 & 6.85 & 6.77 & 6.68 & 6.73 \\
|
||||||
60 & Hexatriene & 6 & 56 & $^1B_u$ & 1 & V & ppi & 92.2 & 1.115 & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.31 & 5.21 & 5.41 & & 5.47 & 5.33 & 5.36 & 5.34 & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5.14 \\
|
59 & Hexatriene & 6 & 56 & $^1B_u$ & 1 & V & ppi & 92.2 & 1.115 & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.31 & 5.21 & 5.41 & & 5.47 & 5.33 & 5.36 & 5.34 & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5.14 \\
|
||||||
61 & & 6 & 56 & $^1A_g$ & 1 & V & ppi & 65.3 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.77 & 6.46 & 6.65 & & 6.57 & 6.14 & 5.91 & 5.75 & 6.84 & 6.82 & 6.70 & 6.68 & 6.53 & 4.66 & 5.60 \\
|
60 & & 6 & 56 & $^1A_g$ & 1 & V & ppi & 65.3 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.77 & 6.46 & 6.65 & & 6.57 & 6.14 & 5.91 & 5.75 & 6.84 & 6.82 & 6.70 & 6.68 & 6.53 & 4.66 & 5.60 \\
|
||||||
62 & & 6 & 56 & $^1A_u$ & 1 & R & p3s & 93.6 & 0.009 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.70 & 5.95 & 5.90 & 5.85 & 5.79 & 5.80 & 5.78 & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5.66 \\
|
61 & & 6 & 56 & $^1A_u$ & 1 & R & p3s & 93.6 & 0.009 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.70 & 5.95 & 5.90 & 5.85 & 5.79 & 5.80 & 5.78 & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5.66 \\
|
||||||
63 & & 6 & 56 & $^1B_g$ & 1 & R & p3p & 93.5 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.94 & 5.84 & 6.09 & 6.01 & 6.00 & 5.93 & 5.94 & 5.86 & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5.81 \\
|
62 & & 6 & 56 & $^1B_g$ & 1 & R & p3p & 93.5 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.94 & 5.84 & 6.09 & 6.01 & 6.00 & 5.93 & 5.94 & 5.86 & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5.81 \\
|
||||||
64 & & 6 & 56 & $^3B_u$ & 3 & V & ppi & 97.9 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.98 & 2.84 & 2.83 & 2.53 & 2.68 & & & 2.73 & 2.98 & 2.98 & 2.93 & 2.86 & 2.85 & 2.44 & 2.65 \\
|
63 & & 6 & 56 & $^3B_u$ & 3 & V & ppi & 97.9 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.98 & 2.84 & 2.83 & 2.53 & 2.68 & & & 2.73 & 2.98 & 2.98 & 2.93 & 2.86 & 2.85 & 2.44 & 2.65 \\
|
||||||
65 & & 6 & 56 & $^3A_g$ & 3 & V & ppi & 98.3 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.53 & 4.46 & 4.36 & 4.26 & 4.32 & & & 4.36 & 4.43 & 4.43 & 4.44 & 4.32 & 4.45 & 4.07 & 4.26 \\
|
64 & & 6 & 56 & $^3A_g$ & 3 & V & ppi & 98.3 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.53 & 4.46 & 4.36 & 4.26 & 4.32 & & & 4.36 & 4.43 & 4.43 & 4.44 & 4.32 & 4.45 & 4.07 & 4.26 \\
|
||||||
66 & Maleimide & 7 & 710 & $^1B_1$ & 1 & V & npi & 87.6 & 0.000 & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.86 & 3.70 & 4.15 & 3.86 & 4.07 & 3.89 & 3.87 & 3.78 & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & 3.81 \\
|
65 & Maleimide & 7 & 710 & $^1B_1$ & 1 & V & npi & 87.6 & 0.000 & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.86 & 3.70 & 4.15 & 3.86 & 4.07 & 3.89 & 3.87 & 3.78 & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & 3.81 \\
|
||||||
67 & & 7 & 710 & $^1A_2$ & 1 & V & npi & 85.9 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.52 & 4.87 & 4.59 & 4.82 & 4.64 & 4.60 & 4.51 & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & 4.55 \\
|
66 & & 7 & 710 & $^1A_2$ & 1 & V & npi & 85.9 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.52 & 4.87 & 4.59 & 4.82 & 4.64 & 4.60 & 4.51 & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & 4.55 \\
|
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68 & & 7 & 710 & $^1B_2$ & 1 & V & ppi & 88.2 & 0.025 & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.39 & 4.87 & 5.32 & 4.85 & 5.16 & 4.94 & 4.95 & 4.86 & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & 4.85 \\
|
67 & & 7 & 710 & $^1B_2$ & 1 & V & ppi & 88.2 & 0.025 & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.39 & 4.87 & 5.32 & 4.85 & 5.16 & 4.94 & 4.95 & 4.86 & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & 4.85 \\
|
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69 & & 7 & 710 & $^1B_2$ & 1 & V & ppi & 89.1 & 0.373 & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 6.22 & 6.53 & & 6.48 & 6.25 & 6.26 & 6.18 & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & 6.16 \\
|
68 & & 7 & 710 & $^1B_2$ & 1 & V & ppi & 89.1 & 0.373 & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 6.22 & 6.53 & & 6.48 & 6.25 & 6.26 & 6.18 & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & 6.16 \\
|
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70 & & 7 & 710 & $^1B_2$ & 1 & R & n3s & 89.1 & 0.034 & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.65 & 6.71 & 7.58 & & 7.46 & 7.28 & 7.31 & 7.19 & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & 7.26 \\
|
69 & & 7 & 710 & $^1B_2$ & 1 & R & n3s & 89.1 & 0.034 & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.65 & 6.71 & 7.58 & & 7.46 & 7.28 & 7.31 & 7.19 & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & 7.26 \\
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71 & & 7 & 710 & $^3B_1$ & 3 & V & npi & 96.3 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.67 & 3.45 & 3.87 & 3.53 & 3.78 & & & 3.56 & 3.85 & 3.99 & 3.81 & 3.61 & 3.31 & 3.46 & 3.39 \\
|
70 & & 7 & 710 & $^3B_1$ & 3 & V & npi & 96.3 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.67 & 3.45 & 3.87 & 3.53 & 3.78 & & & 3.56 & 3.85 & 3.99 & 3.81 & 3.61 & 3.31 & 3.46 & 3.39 \\
|
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72 & & 7 & 710 & $^3B_2$ & 3 & V & ppi & 98.4 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.98 & 3.85 & 3.88 & 3.40 & 3.71 & & & 3.73 & 3.92 & 3.93 & 3.90 & 3.80 & 3.85 & 3.79 & 3.82 \\
|
71 & & 7 & 710 & $^3B_2$ & 3 & V & ppi & 98.4 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.98 & 3.85 & 3.88 & 3.40 & 3.71 & & & 3.73 & 3.92 & 3.93 & 3.90 & 3.80 & 3.85 & 3.79 & 3.82 \\
|
||||||
73 & & 7 & 710 & $^3B_2$ & 3 & V & ppi & 96.9 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.67 & 4.32 & 4.58 & & 4.35 & & & 4.25 & 4.59 & 4.67 & 4.55 & 4.38 & 4.23 & 4.20 & 4.22 \\
|
72 & & 7 & 710 & $^3B_2$ & 3 & V & ppi & 96.9 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.67 & 4.32 & 4.58 & & 4.35 & & & 4.25 & 4.59 & 4.67 & 4.55 & 4.38 & 4.23 & 4.20 & 4.22 \\
|
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74 & & 7 & 710 & $^3A_2$ & 3 & V & npi & 96.1 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.44 & 4.27 & 4.58 & 4.26 & 4.51 & & & 4.31 & 4.55 & 4.71 & 4.57 & 4.32 & 4.08 & 4.50 & 4.29 \\
|
73 & & 7 & 710 & $^3A_2$ & 3 & V & npi & 96.1 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.44 & 4.27 & 4.58 & 4.26 & 4.51 & & & 4.31 & 4.55 & 4.71 & 4.57 & 4.32 & 4.08 & 4.50 & 4.29 \\
|
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75 & Naphthalene & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & 85.8 & & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.49 & 4.45 & 4.82 & & 4.45 & 4.39 & 4.34 & 4.30 & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & 4.33 \\
|
74 & Naphthalene & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & 85.8 & 0.000 & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.49 & 4.45 & 4.82 & & 4.45 & 4.39 & 4.34 & 4.30 & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & 4.33 \\
|
||||||
76 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 90.3 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.15 & 4.82 & 5.30 & & 5.05 & 4.94 & 4.92 & 4.87 & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & 4.79 \\
|
75 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 90.3 & n.d & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.15 & 4.82 & 5.30 & & 5.05 & 4.94 & 4.92 & 4.87 & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & 4.79 \\
|
||||||
77 & & 10 & 710 & $^1A_u$ & 1 & R & p3s & 92.7 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.67 & 5.56 & 5.98 & & 5.70 & 5.67 & 5.66 & 5.63 & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & 5.56 \\
|
76 & & 10 & 710 & $^1A_u$ & 1 & R & p3s & 92.7 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.67 & 5.56 & 5.98 & & 5.70 & 5.67 & 5.66 & 5.63 & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & 5.56 \\
|
||||||
78 & & 10 & 710 & $^1B_{1g}$ & 1 & V & ppi & 84.7 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.19 & 5.87 & 6.38 & & 6.11 & 5.98 & 5.93 & 5.83 & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & 5.85 \\
|
77 & & 10 & 710 & $^1B_{1g}$ & 1 & V & ppi & 84.7 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.19 & 5.87 & 6.38 & & 6.11 & 5.98 & 5.93 & 5.83 & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & 5.85 \\
|
||||||
79 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.32 & 6.12 & 6.50 & & 6.17 & 6.05 & 6.01 & 5.94 & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & 5.88 \\
|
78 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 83.8 & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.32 & 6.12 & 6.50 & & 6.17 & 6.05 & 6.01 & 5.94 & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & 5.88 \\
|
||||||
80 & & 10 & 710 & $^1B_{3g}$ & 1 & R & p3p & 92.8 & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.07 & 5.97 & 6.41 & & 6.14 & 6.08 & 6.06 & 6.04 & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & 5.98 \\
|
79 & & 10 & 710 & $^1B_{3g}$ & 1 & R & p3p & 92.8 & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.07 & 5.97 & 6.41 & & 6.14 & 6.08 & 6.06 & 6.04 & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & 5.98 \\
|
||||||
81 & & 10 & 710 & $^1B_{2g}$ & 1 & R & p3p & 92.5 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.04 & 5.94 & 6.38 & & 6.10 & 6.11 & 6.09 & 6.07 & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & 5.95 \\
|
80 & & 10 & 710 & $^1B_{2g}$ & 1 & R & p3p & 92.5 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.04 & 5.94 & 6.38 & & 6.10 & 6.11 & 6.09 & 6.07 & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & 5.95 \\
|
||||||
82 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & 90.6 & & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.30 & 6.08 & 6.65 & & 6.36 & 6.19 & 6.22 & 6.15 & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & 6.08 \\
|
81 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & 90.6 & n.d & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.30 & 6.08 & 6.65 & & 6.36 & 6.19 & 6.22 & 6.15 & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & 6.08 \\
|
||||||
83 & & 10 & 710 & $^1B_{1u}$ & 1 & R & p3s & 91.9 & & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.37 & 6.35 & 6.32 & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & 6.26 \\
|
82 & & 10 & 710 & $^1B_{1u}$ & 1 & R & p3s & 91.9 & n.d & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.37 & 6.35 & 6.32 & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & 6.26 \\
|
||||||
84 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 90.2 & & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.30 & 6.40 & 6.90 & & 6.60 & 6.44 & 6.46 & 6.39 & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & 6.35 \\
|
83 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 90.2 & n.d & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.30 & 6.40 & 6.90 & & 6.60 & 6.44 & 6.46 & 6.39 & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & 6.35 \\
|
||||||
85 & & 10 & 710 & $^1B_{1g}$ & 1 & V & ppi & 87.5 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.06 & 6.50 & 7.05 & & 6.78 & 6.54 & 6.54 & 6.46 & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & 6.46 \\
|
84 & & 10 & 710 & $^1B_{1g}$ & 1 & V & ppi & 87.5 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.06 & 6.50 & 7.05 & & 6.78 & 6.54 & 6.54 & 6.46 & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & 6.46 \\
|
||||||
86 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 71.5 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.35 & 7.16 & 7.27 & & 7.41 & 7.30 & 7.09 & 6.87 & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & & \\
|
85 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 71.5 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.35 & 7.16 & 7.27 & & 7.41 & 7.30 & 7.09 & 6.87 & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & & \\
|
||||||
87 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & 97.7 & & 3.17 & CC3/AVTZ & N & & 3.54 & 3.32 & 3.47 & & 3.07 & & & 3.17 & 3.36 & 3.37 & 3.35 & 3.22 & 3.32 & 2.92 & 3.12 \\
|
86 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & 97.7 & & 3.17 & CC3/AVTZ & N & & 3.54 & 3.32 & 3.47 & & 3.07 & & & 3.17 & 3.36 & 3.37 & 3.35 & 3.22 & 3.32 & 2.92 & 3.12 \\
|
||||||
88 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 96.6 & & 4.16 & CC3/AVTZ & N & & 4.45 & 4.34 & 4.48 & & 4.24 & & & 4.16 & 4.30 & 4.31 & 4.32 & 4.13 & 4.32 & 3.90 & 4.11 \\
|
87 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 96.6 & & 4.16 & CC3/AVTZ & N & & 4.45 & 4.34 & 4.48 & & 4.24 & & & 4.16 & 4.30 & 4.31 & 4.32 & 4.13 & 4.32 & 3.90 & 4.11 \\
|
||||||
89 & & 10 & 710 & $^3B_{1g}$ & 3 & V & ppi & 97.8 & & 4.48 & CC3/AVTZ & N & & 4.75 & 4.64 & 4.73 & & 4.44 & & & 4.48 & 4.60 & 4.60 & 4.62 & 4.47 & 4.63 & 4.23 & 4.43 \\
|
88 & & 10 & 710 & $^3B_{1g}$ & 3 & V & ppi & 97.8 & & 4.48 & CC3/AVTZ & N & & 4.75 & 4.64 & 4.73 & & 4.44 & & & 4.48 & 4.60 & 4.60 & 4.62 & 4.47 & 4.63 & 4.23 & 4.43 \\
|
||||||
90 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & 96.8 & & 4.64 & CC3/AVTZ & N & & 4.88 & 4.86 & 5.08 & & 4.67 & & & 4.64 & 4.79 & 4.80 & 4.82 & 4.62 & 4.84 & 4.39 & 4.62 \\
|
89 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & 96.8 & & 4.64 & CC3/AVTZ & N & & 4.88 & 4.86 & 5.08 & & 4.67 & & & 4.64 & 4.79 & 4.80 & 4.82 & 4.62 & 4.84 & 4.39 & 4.62 \\
|
||||||
91 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 97.5 & & 4.95 & CC3/AVTZ & N & & 5.08 & 4.98 & 5.22 & & 4.94 & & & 4.95 & 5.12 & 5.15 & 5.09 & 4.95 & 4.96 & 4.68 & 4.82 \\
|
90 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 97.5 & & 4.95 & CC3/AVTZ & N & & 5.08 & 4.98 & 5.22 & & 4.94 & & & 4.95 & 5.12 & 5.15 & 5.09 & 4.95 & 4.96 & 4.68 & 4.82 \\
|
||||||
92 & & 10 & 710 & $^3A_g$ & 3 & V & ppi & 97.3 & & 5.49 & CC3/AVTZ & N & & 5.79 & 5.71 & 5.78 & & 5.53 & & & 5.49 & 5.57 & 5.57 & 5.62 & 5.42 & 5.69 & 5.23 & 5.46 \\
|
91 & & 10 & 710 & $^3A_g$ & 3 & V & ppi & 97.3 & & 5.49 & CC3/AVTZ & N & & 5.79 & 5.71 & 5.78 & & 5.53 & & & 5.49 & 5.57 & 5.57 & 5.62 & 5.42 & 5.69 & 5.23 & 5.46 \\
|
||||||
93 & & 10 & 710 & $^3B_{1g}$ & 3 & V & ppi & 95.6 & & 6.17 & CC3/AVTZ & N & & 6.58 & 6.12 & 6.69 & & 6.40 & & & 6.17 & 6.45 & 6.44 & 6.33 & 6.27 & 6.15 & 6.15 & 6.15 \\
|
92 & & 10 & 710 & $^3B_{1g}$ & 3 & V & ppi & 95.6 & & 6.17 & CC3/AVTZ & N & & 6.58 & 6.12 & 6.69 & & 6.40 & & & 6.17 & 6.45 & 6.44 & 6.33 & 6.27 & 6.15 & 6.15 & 6.15 \\
|
||||||
94 & & 10 & 710 & $^3A_g$ & 3 & V & ppi & 95.2 & & 6.39 & CC3/AVTZ & N & & 6.66 & 6.57 & 6.83 & & 6.56 & & & 6.39 & 6.69 & 6.69 & 6.65 & 6.53 & 6.57 & 6.16 & 6.37 \\
|
93 & & 10 & 710 & $^3A_g$ & 3 & V & ppi & 95.2 & & 6.39 & CC3/AVTZ & N & & 6.66 & 6.57 & 6.83 & & 6.56 & & & 6.39 & 6.69 & 6.69 & 6.65 & 6.53 & 6.57 & 6.16 & 6.37 \\
|
||||||
95 & Nitroxyl & 2 & 13 & $^1A^{\prime\prime}$ & 1 & V & npi & 93.2 & 0.000 & 1.74 & exFCI/AVTZ & Y & & 1.80 & 1.74 & 1.74 & 1.56 & 1.76 & 1.74 & 1.75 & 1.75 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1.59 \\
|
94 & Nitroxyl & 2 & 13 & $^1A^{\prime\prime}$ & 1 & V & npi & 93.2 & 0.000 & 1.74 & exFCI/AVTZ & Y & & 1.80 & 1.74 & 1.74 & 1.56 & 1.76 & 1.74 & 1.75 & 1.75 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1.59 \\
|
||||||
96 & & 2 & 13 & $^1A^\prime$ & 1 & V & dou & 0.3 & 0.000 & 4.33 & exFCI/AVTZ & Y & & & & & & & & 5.51 & 5.26 & & & & & & 2.55 & \\
|
95 & & 2 & 13 & $^1A^\prime$ & 1 & V & dou & 0.3 & 0.000 & 4.33 & exFCI/AVTZ & Y & & & & & & & & 5.51 & 5.26 & & & & & & 2.55 & \\
|
||||||
97 & & 2 & 13 & $^1A^\prime$ & 1 & R & non-d & 92.4 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.81 & 5.72 & 6.33 & 6.26 & 6.30 & 6.25 & 6.29 & 6.26 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & 6.08 \\
|
96 & & 2 & 13 & $^1A^\prime$ & 1 & R & non-d & 92.4 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.81 & 5.72 & 6.33 & 6.26 & 6.30 & 6.25 & 6.29 & 6.26 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & 6.08 \\
|
||||||
98 & & 2 & 13 & $^3A^{\prime\prime}$ & 3 & V & npi & 99.2 & & 0.88 & exFCI/AVTZ & Y & & 0.91 & 0.84 & 0.84 & 0.75 & 0.85 & & & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & 0.69 \\
|
97 & & 2 & 13 & $^3A^{\prime\prime}$ & 3 & V & npi & 99.2 & & 0.88 & exFCI/AVTZ & Y & & 0.91 & 0.84 & 0.84 & 0.75 & 0.85 & & & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & 0.69 \\
|
||||||
99 & & 2 & 13 & $^3A^\prime$ & 3 & V & ppi & 98.5 & & 5.61 & exFCI/AVTZ & Y & & 5.72 & 5.44 & 5.73 & 5.25 & 5.49 & & & 5.59 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & 5.27 \\
|
98 & & 2 & 13 & $^3A^\prime$ & 3 & V & ppi & 98.5 & & 5.61 & exFCI/AVTZ & Y & & 5.72 & 5.44 & 5.73 & 5.25 & 5.49 & & & 5.59 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & 5.27 \\
|
||||||
100 & Streptocyanine-C3 & 5 & 56 & $^1B_2$ & 1 & V & ppi & 87.2 & 0.755 & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.92 & 4.93 & 4.41 & 4.94 & 4.82 & 4.85 & 4.82 & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & 4.74 \\
|
99 & Octatetraene & 8 & 710 & $^1B_u$ & 1 & V & ppi & 91.5 & & 4.78 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.69 & 4.57 & 4.87 & & 4.88 & 4.74 & 4.78 & 4.75 & 4.80 & 4.85 & 4.76 & 4.62 & 4.52 & 4.52 & 4.52 \\
|
||||||
101 & & 5 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.62 & 3.57 & 3.52 & 3.31 & 3.40 & & & 3.44 & 3.66 & 3.70 & 3.66 & 3.50 & 3.51 & 3.23 & 3.37 \\
|
100 & & 8 & 710 & $^1A_g$ & 1 & V & ppi & 63.7 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.36 & 5.80 & 6.16 & & 6.03 & 5.50 & 5.24 & 5.04 & 6.30 & 6.28 & 6.12 & 6.08 & 5.87 & 3.89 & 4.88 \\
|
||||||
102 & Streptocyanine-C5 & 7 & 710 & $^1B_2$ & 1 & V & ppi & 85.8 & 1.182 & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.77 & 3.86 & & 3.79 & 3.68 & 3.69 & 3.66 & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & 3.54 \\
|
101 & & 8 & 710 & $^3B_u$ & 3 & V & ppi & & & & CC3/AVTZ & N & & 2.64 & 2.47 & 2.52 & & 2.31 & & & & 2.65 & 2.65 & 2.59 & 2.52 & 2.49 & 2.06 & 2.28 \\
|
||||||
103 & & 7 & 710 & $^3B_2$ & 3 & V & ppi & 97.7 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.68 & 2.60 & 2.65 & 2.32 & 2.45 & & & 2.48 & 2.73 & 2.76 & 2.71 & 2.56 & 2.54 & 2.25 & 2.40 \\
|
102 & & 8 & 710 & $^3A_g$ & 3 & V & ppi & 98.0 & & 3.73 & CC3/AVTZ & N & & 3.92 & 3.83 & 3.77 & & 3.68 & & & 3.73 & 3.83 & 3.83 & 3.83 & 3.71 & 3.81 & 3.42 & 3.62 \\
|
||||||
104 & Thioacrolein & 4 & 4 & $^1A^{\prime\prime}$ & 1 & V & npi & 86.4 & 0.000 & 2.11 & CCSDT/AVTZ & Y & & 2.22 & 2.28 & 2.04 & 2.14 & 2.26 & 2.16 & 2.17 & 2.14 & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & 2.06 \\
|
103 & Streptocyanine-C3 & 5 & 56 & $^1B_2$ & 1 & V & ppi & 87.2 & 0.755 & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.92 & 4.93 & 4.41 & 4.94 & 4.82 & 4.85 & 4.82 & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & 4.74 \\
|
||||||
105 & & 4 & 4 & $^3A^{\prime\prime}$ & 3 & V & npi & 96.9 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.96 & 1.96 & 1.78 & 1.90 & 1.98 & & & 1.93 & 2.06 & 2.17 & 2.10 & 1.92 & 1.85 & 1.77 & 1.81 \\
|
104 & & 5 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.62 & 3.57 & 3.52 & 3.31 & 3.40 & & & 3.44 & 3.66 & 3.70 & 3.66 & 3.50 & 3.51 & 3.23 & 3.37 \\
|
||||||
|
105 & Streptocyanine-C5 & 7 & 710 & $^1B_2$ & 1 & V & ppi & 85.8 & 1.182 & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.77 & 3.86 & & 3.79 & 3.68 & 3.69 & 3.66 & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & 3.54 \\
|
||||||
|
106 & & 7 & 710 & $^3B_2$ & 3 & V & ppi & 97.7 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.68 & 2.60 & 2.65 & 2.32 & 2.45 & & & 2.48 & 2.73 & 2.76 & 2.71 & 2.56 & 2.54 & 2.25 & 2.40 \\
|
||||||
|
107 & Thioacrolein & 4 & 4 & $^1A^{\prime\prime}$ & 1 & V & npi & 86.4 & 0.000 & 2.11 & CCSDT/AVTZ & Y & & 2.22 & 2.28 & 2.04 & 2.14 & 2.26 & 2.16 & 2.17 & 2.14 & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & 2.06 \\
|
||||||
|
108 & & 4 & 4 & $^3A^{\prime\prime}$ & 3 & V & npi & 96.9 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.96 & 1.96 & 1.78 & 1.90 & 1.98 & & & 1.93 & 2.06 & 2.17 & 2.10 & 1.92 & 1.85 & 1.77 & 1.81 \\
|
||||||
\end{tabular}
|
\end{tabular}
|
||||||
|
|
||||||
@ -12,6 +12,6 @@
|
|||||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.59 _ _ false
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.59 _ _ false
|
||||||
1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false
|
1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false
|
||||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false
|
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false
|
||||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.72 _ _ false
|
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.70 _ _ false
|
||||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
|
||||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false
|
||||||
|
|||||||
@ -15,4 +15,4 @@
|
|||||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false
|
||||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false
|
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false
|
||||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false
|
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.08 _ _ false
|
||||||
|
|||||||
@ -9,7 +9,7 @@
|
|||||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false
|
||||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.63 _ _ false
|
||||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.44 _ _ false
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.44 _ _ false
|
||||||
1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.82 _ _ false
|
1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.82 _ _ false
|
||||||
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.09 _ _ false
|
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.09 _ _ false
|
||||||
|
|||||||
@ -8,7 +8,7 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.81 _ _ false
|
||||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false
|
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false
|
||||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false
|
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false
|
||||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.02 _ _ false
|
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.02 _ _ false
|
||||||
|
|||||||
14
static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Octatetraene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2),aug-cc-pVTZ
|
||||||
|
# geom : CC3,cc-pVTZ
|
||||||
|
# set : QUEST#5,0
|
||||||
|
|
||||||
|
# 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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ true
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.49 _ _ true
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.81 _ _ true
|
||||||
14
static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Octatetraene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(2.5),aug-cc-pVTZ
|
||||||
|
# geom : CC3,cc-pVTZ
|
||||||
|
# set : QUEST#5,0
|
||||||
|
|
||||||
|
# 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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 _ _ true
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.62 _ _ true
|
||||||
14
static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Octatetraene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : ADC(3),aug-cc-pVTZ
|
||||||
|
# geom : CC3,cc-pVTZ
|
||||||
|
# set : QUEST#5,0
|
||||||
|
|
||||||
|
# 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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ true
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.06 _ _ true
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.42 _ _ true
|
||||||
14
static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Octatetraene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC2,aug-cc-pVTZ
|
||||||
|
# geom : CC3,cc-pVTZ
|
||||||
|
# set : QUEST#5,0
|
||||||
|
|
||||||
|
# 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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.57 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ true
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.47 _ _ true
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true
|
||||||
13
static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat
Normal file
13
static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
# Molecule : Octatetraene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3,aug-cc-pVTZ
|
||||||
|
# geom : CC3,cc-pVTZ
|
||||||
|
# set : QUEST#5,0
|
||||||
|
|
||||||
|
# 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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 91.5 _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 63.7 _ true
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.0 _ true
|
||||||
12
static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Octatetraene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCCSDT-3,aug-cc-pVTZ
|
||||||
|
# geom : CC3,cc-pVTZ
|
||||||
|
# set : QUEST#5,0
|
||||||
|
|
||||||
|
# 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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ true
|
||||||
14
static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Octatetraene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD(2),aug-cc-pVTZ
|
||||||
|
# geom : CC3,cc-pVTZ
|
||||||
|
# set : QUEST#5,0
|
||||||
|
|
||||||
|
# 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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ true
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ true
|
||||||
12
static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
12
static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
# Molecule : Octatetraene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSDR(3),aug-cc-pVTZ
|
||||||
|
# geom : CC3,cc-pVTZ
|
||||||
|
# set : QUEST#5,0
|
||||||
|
|
||||||
|
# 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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ true
|
||||||
14
static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Octatetraene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CCSD,aug-cc-pVTZ
|
||||||
|
# geom : CC3,cc-pVTZ
|
||||||
|
# set : QUEST#5,0
|
||||||
|
|
||||||
|
# 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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.31 _ _ true
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ true
|
||||||
14
static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Octatetraene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CIS(D),aug-cc-pVTZ
|
||||||
|
# geom : CC3,cc-pVTZ
|
||||||
|
# set : QUEST#5,0
|
||||||
|
|
||||||
|
# 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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.69 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ true
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.64 _ _ true
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ true
|
||||||
14
static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Octatetraene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SCS-CC2,aug-cc-pVTZ
|
||||||
|
# geom : CC3,cc-pVTZ
|
||||||
|
# set : QUEST#5,0
|
||||||
|
|
||||||
|
# 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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.59 _ _ true
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true
|
||||||
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Octatetraene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||||
|
# geom : CC3,cc-pVTZ
|
||||||
|
# set : QUEST#5,0
|
||||||
|
|
||||||
|
# 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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ true
|
||||||
14
static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Octatetraene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
||||||
|
# geom : CC3,cc-pVTZ
|
||||||
|
# set : QUEST#5,0
|
||||||
|
|
||||||
|
# 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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ true
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ true
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true
|
||||||
14
static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat
Normal file
14
static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
# Molecule : Octatetraene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : SOS-CC2,aug-cc-pVTZ
|
||||||
|
# geom : CC3,cc-pVTZ
|
||||||
|
# set : QUEST#5,0
|
||||||
|
|
||||||
|
# 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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ true
|
||||||
|
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ true
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true
|
||||||
13
static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat
Normal file
13
static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
# Molecule : Octatetraene
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : TBE,aug-cc-pVTZ
|
||||||
|
# geom : CC3,cc-pVTZ
|
||||||
|
# set : QUEST#5,0
|
||||||
|
|
||||||
|
# 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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false
|
||||||
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ true
|
||||||
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 _ _ true
|
||||||
@ -8,7 +8,7 @@
|
|||||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.94 _ _ false
|
||||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false
|
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false
|
||||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false
|
||||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false
|
||||||
|
|||||||
@ -14,4 +14,4 @@
|
|||||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.59 _ _ false
|
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.59 _ _ false
|
||||||
1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.71 _ _ false
|
1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.71 _ _ false
|
||||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.35 _ _ false
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.35 _ _ false
|
||||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.66 _ _ false
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.37 _ _ false
|
||||||
|
|||||||
20
static/data/structures/QUEST5/octatetraene.xyz
Normal file
20
static/data/structures/QUEST5/octatetraene.xyz
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
18
|
||||||
|
Octatetraene,^1A_g,CC3,cc-pVTZ
|
||||||
|
C 0.63315647 0.34288002 0.00000000
|
||||||
|
C -0.63315647 -0.34288002 0.00000000
|
||||||
|
C 1.82960447 -0.28027717 0.00000000
|
||||||
|
C -1.82960447 0.28027717 0.00000000
|
||||||
|
C 3.09941759 0.41077696 0.00000000
|
||||||
|
C -3.09941759 -0.41077696 0.00000000
|
||||||
|
C 4.28911826 -0.21008686 0.00000000
|
||||||
|
C -4.28911826 0.21008686 0.00000000
|
||||||
|
H 0.60756424 1.42510016 0.00000000
|
||||||
|
H -0.60756424 -1.42510016 0.00000000
|
||||||
|
H 1.85721281 -1.36229600 0.00000000
|
||||||
|
H -1.85721281 1.36229600 0.00000000
|
||||||
|
H 3.06377334 1.49139201 0.00000000
|
||||||
|
H -3.06377334 -1.49139201 0.00000000
|
||||||
|
H 4.35256837 -1.28854704 0.00000000
|
||||||
|
H -4.35256837 1.28854704 0.00000000
|
||||||
|
H 5.21370282 0.34408654 0.00000000
|
||||||
|
H -5.21370282 -0.34408654 0.00000000
|
||||||
@ -202,6 +202,9 @@ class excitationBase {
|
|||||||
if (this.type.Value == 0) {
|
if (this.type.Value == 0) {
|
||||||
this.type.Value = excitationTypes.Others.Value;
|
this.type.Value = excitationTypes.Others.Value;
|
||||||
}
|
}
|
||||||
|
else (!(this.type & (excitationTypes.Single.Value | excitationTypes.Double.Value))){
|
||||||
|
this.type.Value = excitationTypes.Single
|
||||||
|
}
|
||||||
this.T1 = T1
|
this.T1 = T1
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|||||||
@ -17,6 +17,8 @@ def GetTypeFromAcronym(acronym):
|
|||||||
return "double"
|
return "double"
|
||||||
elif "p3p":
|
elif "p3p":
|
||||||
return r"\pi \rightarrow 3p"
|
return r"\pi \rightarrow 3p"
|
||||||
|
elif acronym=="spi":
|
||||||
|
return r"\sigma \rightarrow \pi^\star"
|
||||||
elif acronym=="non-d":
|
elif acronym=="non-d":
|
||||||
return None
|
return None
|
||||||
else:
|
else:
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user