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New xlsx wo QUEST#2
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Anthony Scemama
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commit
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docs/examples/fromXLSToLaTeX2.tex
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docs/examples/fromXLSToLaTeX2.tex
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\begin{dfbOptions}
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\format{fromXLSToLaTeX}
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\initialState[Aza-naphthalene]{^1A_g}
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\initialState[Benzoquinone]{^1A_g}
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\initialState[Hexatriene]{^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[Thioacrolein]{^1A^\prime}
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\initialState[Acetaldehyde]{^1A^\prime}
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\initialState[Acetylene]{^1\Sigma_g}
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\initialState[Carbon monoxide]{^1\Sigma^+}
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\initialState[Dinitrogen]{^1\Sigma_g}
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\initialState[Ethylene]{^1A_g}
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\initialState[Formamide]{^1A^\prime}
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\initialState[Hydrogen chloride]{^1\Sigma^+}
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\initialState[Methanimine]{^1A^\prime}
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\initialState[Nitrosomethane]{^1A^\prime}
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\initialState[Acrolein]{^1A^\prime}
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\initialState[Benzene]{^1A_{1g}}
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\initialState[Butadiene]{^1A_g}
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\initialState[Cyanoacetylene]{^1\Sigma^+}}
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\initialState[Cyanoformaldehyde]{^1A^\prime}
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\initialState[Cyanogen]{^1\Sigma_g^+}
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\initialState[Diacetylene]{^1A^\prime}
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\initialState[Glyoxal]{^1A_g}
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\initialState[Imidazole]{^1A^\prime}
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\initialState[Propynal]{^1A^\prime}
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\initialState[Pyrazine]{^1A_g}
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\initialState[Tetrazine]{^1A_g}
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\initialState[Thiopropynal]{^1A^\prime}
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\initialState[Triazine]{^1A_1^\prime}
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\initialState[\ce{CClF}]{^1A^\prime}
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\initialState[Formylfluoride]{^1A^\prime}
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\initialState[\ce{HCCl}]{^1A^\prime}
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\initialState[\ce{HCF}]{^1A^\prime}
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\initialState[\ce{HCP}]{^1\Sigma^+}
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\initialState[\ce{HPO}]{^1A^\prime}
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\initialState[\ce{HPS}]{^1A^\prime}
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\initialState[\ce{HSiF}]{^1A^\prime}
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\initialState[\ce{CClF}]{^1A^\prime}
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\initialState[Formylfluoride]{^1A^\prime}
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\initialState[\ce{HCCl}]{^1A^\prime}
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\initialState[\ce{HCF}]{^1A^\prime}
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\initialState[\ce{HCP}]{^1\Sigma^+}
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\initialState[\ce{HPO}]{^1A^\prime}
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\initialState[\ce{HPS}]{^1A^\prime}
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\initialState[\ce{HSiF}]{^1A^\prime}
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\initialState[Allyl]{^2A_2}
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\initialState[\ce{BeF}]{^2\Sigma^+}
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\initialState[\ce{BeF}]{^2\Sigma^+}
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\initialState[\ce{BeH}]{^2\Sigma^+}
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\initialState[\ce{CH}]{^2\Pi}
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\initialState[\ce{CH3}]{^2A_2^{\prime\prime}}
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\initialState[\ce{CN}]{^2\Sigma^+}
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\initialState[\ce{CNO}]{^2\Sigma^+}
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\initialState[\ce{CO+}]{^2\Sigma^+}
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\initialState[\ce{F2BO}]{^2B_2}
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\initialState[\ce{H2BO}]{^2B_2}
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\initialState[\ce{HCO}]{^2A^\prime}
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\initialState[\ce{HOC}]{^2A^\prime}
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\initialState[\ce{H2PO}]{^2A^\prime}
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\initialState[\ce{H2PS}]{^2A^\prime}
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\initialState[\ce{NCO}]{^2\Pi}
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\initialState[\ce{NH2}]{^2B_1}
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\initialState[Nitromethyl]{^2B_1}
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\initialState[\ce{NO}]{^2B_1}
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\initialState[\ce{OH}]{^2\Pi}
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\initialState[\ce{PH2}]{^2B_1}
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\initialState[Vinyl]{^2A^{\prime\prime}}
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\end{dfbOptions}
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\begin{tabular}
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& Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3/AVTZ] & $f$ [LR-CC3/AVTZ] & TBE/AVTZ & Method & Safe ? & & CIS(D) & CC2 & EOM-MP2 & STEOM-CCSD & CCSD & CCSD(T)(a)* & CCSDR(3) & CCSDT-3 & CC3 & CCSDT & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [QC] & ADC(2) & ADC(3) & ADC(2.5) \\
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1 & Acetaldehyde & 3 & 13 & $^1A^{\prime\prime}$ & 1 & V & npi & 91.3 & 0.000 & 4.31 & exFCI/AVTZ & Y & & 4.36 & 4.41 & 4.31 & 4.25 & 4.36 & 4.31 & 4.31 & 4.32 & 4.31 & 4.29 & 4.39 & 4.54 & 4.50 & 4.18 & 4.24 & 4.29 & 4.27 \\
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2 & & 3 & 13 & $^3A^{\prime\prime}$ & 3 & V & npi & 97.9 & & 3.97 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 3.96 & 3.98 & 3.92 & 3.95 & 3.95 & & & & 3.95 & 3.94 & 4.07 & 4.20 & 4.13 & 3.89 & 3.83 & 3.89 & 3.86 \\
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3 & Acetone & 4 & 4 & $^1A_2$ & 1 & V & npi & 91.1 & & 4.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 4.51 & 4.55 & 4.52 & 4.40 & 4.54 & 4.48 & 4.48 & 4.49 & 4.48 & 4.46 & 4.52 & 4.68 & 4.64 & 4.31 & 4.37 & 4.50 & 4.44 \\
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4 & & 4 & 4 & $^1B_2$ & 1 & R & n3s & 90.5 & 0.000 & 6.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.91 & 5.91 & 6.60 & 6.62 & 6.59 & 6.46 & 6.46 & 6.50 & 6.43 & 6.42 & 6.64 & 6.59 & 6.37 & 6.34 & 5.87 & 6.91 & 6.39 \\
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5 & & 4 & 4 & $^1A_2$ & 1 & R & n3p & 90.9 & & 7.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.83 & 6.84 & 7.60 & & 7.57 & 7.47 & 7.47 & 7.51 & 7.45 & 7.43 & 7.47 & 7.51 & 7.29 & 7.27 & 6.81 & 7.90 & 7.36 \\
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6 & & 4 & 4 & $^1A_1$ & 1 & R & n3p & 90.6 & 0.004 & 7.51 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 7.04 & 6.89 & 7.65 & 7.68 & 7.63 & 7.52 & 7.52 & 7.55 & 7.48 & 7.48 & 7.52 & 7.56 & 7.33 & 7.32 & 6.85 & 7.92 & 7.39 \\
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7 & & 4 & 4 & $^1B_2$ & 1 & R & n3p & 91.2 & 0.029 & 7.62 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.93 & 7.02 & 7.74 & & 7.70 & 7.61 & 7.61 & 7.65 & 7.59 & 7.58 & 7.61 & 7.64 & 7.43 & 7.41 & 6.99 & 8.01 & 7.50 \\
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8 & & 4 & 4 & $^3A_2$ & 3 & V & npi & 97.8 & & 4.13 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.15 & 4.16 & 4.15 & 4.05 & 4.15 & & & & 4.15 & & 4.23 & 4.38 & 4.31 & 4.04 & 4.00 & 4.12 & 4.06 \\
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9 & & 4 & 4 & $^3A_1$ & 3 & V & ppi & 98.7 & & 6.25 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.50 & 6.50 & 6.33 & 6.05 & 6.19 & & & & 6.28 & & 6.34 & 6.43 & 6.46 & 6.22 & 6.37 & 6.01 & 6.19 \\
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10 & Acetylene & 2 & 13 & $^1\Sigma_u^-$ & 1 & V & ppi & 96.5 & & 7.10 & exFCI/AVTZ & Y & & 7.28 & 7.26 & 7.10 & 7.08 & 7.15 & 7.09 & 7.09 & 7.09 & 7.09 & 7.09 & 7.30 & 7.33 & 7.30 & 7.20 & 7.24 & 6.72 & 6.98 \\
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11 & & 2 & 13 & $^1\Delta_u$ & 1 & V & ppi & 93.3 & & 7.44 & exFCI/AVTZ & Y & & 7.62 & 7.59 & 7.44 & 7.42 & 7.48 & 7.43 & 7.43 & 7.42 & 7.42 & 7.43 & 7.55 & 7.58 & 7.58 & 7.45 & 7.56 & 7.06 & 7.31 \\
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12 & & 2 & 13 & $^3\Sigma_u^+$ & 3 & V & ppi & 99.2 & & 5.53 & exFCI/AVTZ & Y & & 5.79 & 5.76 & 5.63 & 5.20 & 5.45 & & & & 5.50 & 5.51 & 5.45 & 5.45 & 5.56 & 5.39 & 5.75 & 5.24 & 5.50 \\
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13 & & 2 & 13 & $^3\Delta_u$ & 3 & V & ppi & 99.0 & & 6.40 & exFCI/AVTZ & Y & & 6.62 & 6.60 & 6.44 & 6.13 & 6.41 & & & & 6.40 & 6.39 & 6.70 & 6.72 & 6.68 & 6.61 & 6.57 & 6.06 & 6.32 \\
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14 & & 2 & 13 & $^3\Sigma_u^-$ & 3 & V & ppi & 98.8 & & 7.08 & exFCI/AVTZ & Y & & 7.31 & 7.29 & 7.11 & 6.84 & 7.12 & & & & 7.07 & & 7.34 & 7.37 & 7.34 & 7.24 & 7.27 & 6.72 & 7.00 \\
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15 & & 2 & 13 & $^1A_u$ [F] & 1 & V & ppi & 95.6 & & 3.64 & exFCI/AVTZ & Y & & 3.85 & 3.94 & 3.63 & 3.65 & 3.70 & 3.66 & 3.66 & 3.64 & 3.64 & 3.66 & 3.77 & 3.93 & 3.93 & 3.66 & 3.78 & 2.85 & 3.32 \\
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16 & & 2 & 13 & $^1A_2$ [F] & 1 & V & ppi & 95.5 & & 3.85 & exFCI/AVTZ & Y & & 4.06 & 4.11 & 3.84 & 3.85 & 3.92 & 3.85 & 3.85 & 3.84 & 3.84 & 3.86 & 3.97 & 4.09 & 4.10 & 3.86 & 3.99 & 3.08 & 3.54 \\
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17 & Acrolein & 4 & 4 & $^1A^{\prime\prime}$ & 1 & V & npi & 87.6 & 0.000 & 3.78 & exFCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 3.89 & 3.85 & 3.88 & 3.85 & 3.91 & 3.80 & 3.80 & 3.78 & 3.74 & 3.73 & 3.95 & 4.11 & 4.03 & 3.73 & 3.68 & 3.76 & 3.72 \\
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18 & & 4 & 4 & $^1A^\prime$ & 1 & V & ppi & 91.2 & 0.344 & 6.69 & CCSDT/AVTZ & Y & & 6.88 & 6.80 & 6.85 & & 6.87 & 6.75 & 6.69 & 6.71 & 6.65 & & 6.82 & 6.88 & 6.98 & 6.64 & 6.74 & 6.51 & 6.63 \\
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19 & & 4 & 4 & $^1A^{\prime\prime}$ & 1 & V & npi & 79.4 & 0.000 & 6.72 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 7.76 & 6.68 & & 6.98 & 7.27 & 6.96 & 6.94 & 6.89 & 6.75 & & 7.27 & 7.37 & 7.14 & 7.04 & 6.59 & 6.82 & 6.71 \\
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20 & & 4 & 4 & $^1A^\prime$ & 1 & R & n3s & 89.4 & 0.109 & 7.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.92 & 6.40 & 7.23 & 7.25 & 7.24 & 7.08 & 7.12 & 7.15 & 7.07 & & 7.08 & 7.14 & 6.77 & 6.88 & 6.35 & 7.57 & 6.96 \\
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21 & & 4 & 4 & $^3A^{\prime\prime}$ & 3 & V & npi & 97.0 & & 3.51 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.56 & 3.49 & 3.53 & 3.48 & 3.55 & & & & 3.46 & & 3.67 & 3.81 & 3.70 & 3.48 & 3.33 & 3.45 & 3.39 \\
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22 & & 4 & 4 & $^3A^\prime$ & 3 & V & ppi & 98.6 & & 3.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.14 & 4.06 & 3.99 & 3.72 & 3.88 & & & & 3.94 & & 4.10 & 4.11 & 4.09 & 3.99 & 4.05 & 3.66 & 3.86 \\
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23 & & 4 & 4 & $^3A^\prime$ & 3 & V & ppi & 98.4 & & 6.18 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.42 & 6.37 & 6.24 & 6.00 & 6.14 & & & & 6.19 & & 6.25 & 6.33 & 6.36 & 6.13 & 6.31 & 5.86 & 6.09 \\
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24 & & 4 & 4 & $^3A^{\prime\prime}$ & 3 & V & npi & 92.7 & & 6.54 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & & 6.55 & 7.01 & & 7.08 & & & & 6.61 & & 7.16 & 7.25 & 7.02 & 6.94 & 6.47 & 6.67 & 6.57 \\
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25 & Ammonia & 1 & 13 & $^1A_2$ & 1 & R & n3s & 93.5 & 0.086 & 6.59 & exFCI/AVTZ & Y & & 6.37 & 6.39 & 6.57 & 6.55 & 6.60 & 6.57 & 6.57 & 6.58 & 6.57 & 6.57 & 6.56 & 6.54 & 6.49 & 6.42 & 6.40 & 6.63 & 6.52 \\
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26 & & 1 & 13 & $^1E$ & 1 & R & n3p & 93.7 & 0.006 & 8.16 & exFCI/AVTZ & Y & & 7.86 & 7.85 & 8.14 & 8.14 & 8.15 & 8.14 & 8.15 & 8.15 & 8.15 & 8.14 & 8.07 & 8.05 & 7.98 & 7.93 & 7.87 & 8.21 & 8.04 \\
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27 & & 1 & 13 & $^1A_1$ & 1 & R & n3p & 94.0 & 0.003 & 9.33 & exFCI/AVTZ & Y & & 9.04 & 9.05 & 9.31 & 9.33 & 9.33 & 9.32 & 9.32 & 9.32 & 9.32 & 9.31 & 9.19 & 9.18 & 9.14 & 9.05 & 9.05 & 9.38 & 9.22 \\
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28 & & 1 & 13 & $^1A_2$ & 1 & R & n3s & 93.6 & 0.008 & 9.96 & exFCI/AVTZ & Y & & 9.59 & 9.65 & 9.93 & 9.98 & 9.95 & 9.94 & 9.94 & 9.95 & 9.95 & 9.94 & 9.85 & 9.83 & 9.77 & 9.71 & 9.67 & 10.00 & 9.84 \\
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29 & & 1 & 13 & $^3A_2$ & 3 & R & n3s & 98.2 & & 6.31 & exFCI/AVTZ & Y & & 6.18 & 6.14 & 6.27 & 6.31 & 6.30 & & & & 6.29 & 6.29 & 6.36 & 6.34 & 6.27 & 6.23 & 6.16 & 6.31 & 6.24 \\
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30 & 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 & 3.24 & 3.21 & 3.11 & & 3.55 & 3.52 & 3.35 & 3.31 & 3.05 & 3.24 & 3.15 \\
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31 & & 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 & 4.38 & 4.32 & 4.28 & & 4.33 & 4.32 & 4.34 & 4.09 & 4.41 & 4.08 & 4.25 \\
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32 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 88.5 & n.d. & 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 & 4.44 & 4.41 & 4.34 & & 4.67 & 4.65 & 4.55 & 4.44 & 4.36 & 4.35 & 4.36 \\
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33 & & 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 & 4.65 & 4.53 & & 4.91 & 4.88 & 4.74 & 4.65 & 4.46 & 4.78 & 4.62 \\
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34 & & 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 & 5.07 & 5.06 & 5.02 & 4.86 & & 5.40 & 5.38 & 5.20 & 5.14 & 4.87 & 5.16 & 5.02 \\
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35 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 82.6 & n.d. & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.41 & 5.40 & 5.40 & 5.13 & & 5.93 & 5.87 & 5.59 & 5.64 & 5.11 & 5.75 & 5.43 \\
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36 & & 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 & 5.53 & 5.52 & 5.45 & 5.34 & & 5.76 & 5.77 & 5.68 & 5.53 & 5.48 & 5.33 & 5.41 \\
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37 & & 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 & 5.77 & 5.76 & 5.70 & 5.63 & & 5.72 & 5.77 & 5.74 & 5.50 & 5.64 & 5.51 & 5.58 \\
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38 & & 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 & 5.95 & 5.94 & 5.90 & 5.81 & & 5.88 & 5.85 & 5.88 & 5.64 & 5.96 & 5.67 & 5.82 \\
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39 & & 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 & 6.06 & 5.89 & & 6.39 & 6.37 & 6.19 & 6.12 & 5.84 & 6.26 & 6.05 \\
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40 & & 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 & 6.56 & 6.57 & 6.61 & 6.49 & & 6.87 & 6.76 & 6.49 & 6.68 & 6.07 & & \\
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41 & & 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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42 & & 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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43 & & 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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44 & & 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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45 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 96.2 & & 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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46 & & 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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47 & & 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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48 & & 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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49 & Benzene & 6 & 56 & $^1B_{2u}$ & 1 & V & ppi & 86.3 & & 5.06 & CCSDT/AVTZ & Y & & 5.32 & 5.26 & 5.43 & 5.01 & 5.20 & 5.14 & 5.14 & 5.11 & 5.09 & & 5.03 & 5.02 & 5.10 & 4.81 & 5.27 & 5.01 & 5.14 \\
|
||||
50 & & 6 & 56 & $^1B_{1u}$ & 1 & V & ppi & 92.9 & & 6.45 & CCSDT/AVTZ & Y & & 6.61 & 6.48 & 6.64 & 6.51 & 6.50 & 6.47 & 6.47 & 6.45 & 6.44 & & 6.31 & 6.35 & 6.39 & 6.16 & 6.45 & 6.24 & 6.35 \\
|
||||
51 & & 6 & 56 & $^1E_{1g}$ & 1 & R & p3s & 92.8 & & 6.52 & CCSDT/AVTZ & Y & & 6.57 & 6.47 & 6.79 & 6.65 & 6.58 & 6.54 & 6.54 & 6.54 & 6.52 & & 6.63 & 6.57 & 6.54 & 6.51 & 6.52 & 6.38 & 6.45 \\
|
||||
52 & & 6 & 56 & $^1A_{2u}$ & 1 & R & p3p & 93.4 & 0.066 & 7.08 & CCSDT/AVTZ & Y & & 7.08 & 7.00 & 7.33 & 7.17 & 7.12 & 7.09 & 7.10 & 7.09 & 7.08 & & 7.15 & 7.10 & 7.07 & 7.05 & 7.06 & 6.92 & 6.99 \\
|
||||
53 & & 6 & 56 & $^1E_{2u}$ & 1 & R & p3p & 92.8 & & 7.15 & CCSDT/AVTZ & Y & & 7.14 & 7.06 & 7.42 & & 7.20 & 7.16 & 7.17 & 7.16 & 7.15 & & 7.23 & 7.18 & 7.14 & 7.12 & 7.12 & 7.00 & 7.06 \\
|
||||
54 & & 6 & 56 & $^3B_{1u}$ & 3 & V & ppi & 98.6 & & 4.16 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.47 & 4.37 & 4.35 & & 4.00 & & & & 4.18 & & 4.32 & 4.32 & 4.34 & 4.21 & 4.37 & 3.94 & 4.16 \\
|
||||
55 & & 6 & 56 & $^3E_{1u}$ & 3 & V & ppi & 97.1 & & 4.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.12 & 5.08 & 5.14 & 4.88 & 4.93 & & & & 4.86 & & 4.99 & 5.00 & 5.03 & 4.83 & 5.07 & 4.60 & 4.84 \\
|
||||
56 & & 6 & 56 & $^3B_{2u}$ & 3 & V & ppi & 98.1 & & 5.81 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.95 & 5.89 & 5.92 & 5.78 & 5.77 & & & & 5.81 & & 5.96 & 5.98 & 5.94 & 5.81 & 5.87 & 5.51 & 5.69 \\
|
||||
57 & 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 & 2.96 & 2.94 & 2.89 & 2.79 & & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2.82 \\
|
||||
58 & & 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 & 3.12 & 3.10 & 3.04 & 2.94 & & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2.98 \\
|
||||
59 & & 8 & 710 & $^1A_g$ & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & & & & & & & & 6.85 & 6.02 & & & & & & & & \\
|
||||
60 & & 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 & 4.65 & 4.64 & 4.62 & 4.53 & & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4.51 \\
|
||||
61 & & 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 & 5.64 & 5.62 & 5.65 & 5.58 & & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5.44 \\
|
||||
62 & & 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 & 6.02 & 6.00 & 5.96 & 5.75 & & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5.58 \\
|
||||
63 & & 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 & 6.26 & 6.25 & 6.18 & 5.94 & & 6.64 & 6.72 & 6.41 & 6.35 & 5.71 & 5.53 & 5.62 \\
|
||||
64 & & 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 & 6.68 & 6.65 & 6.55 & 6.27 & & 7.08 & 7.14 & 6.86 & 6.80 & 6.27 & 6.06 & 6.17 \\
|
||||
65 & & 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 & 6.50 & 6.48 & 6.34 & & 6.92 & 6.96 & 6.77 & 6.67 & 6.29 & 6.22 & 6.26 \\
|
||||
66 & & 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 & 7.35 & 7.32 & 7.31 & 7.20 & & 7.74 & 7.81 & 7.62 & 7.50 & 7.20 & 7.12 & 7.16 \\
|
||||
67 & & 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 \\
|
||||
68 & & 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 \\
|
||||
69 & & 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 \\
|
||||
70 & & 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 \\
|
||||
71 & Butadiene & 4 & 4 & $^1B_u$ & 1 & V & ppi & 93.3 & 0.664 & 6.22 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.24 & 6.16 & 6.24 & 6.33 & 6.35 & 6.22 & 6.21 & 6.24 & 6.22 & 6.24 & 6.30 & 6.34 & 6.28 & 6.16 & 6.12 & 6.02 & 6.07 \\
|
||||
72 & & 4 & 4 & $^1B_g$ & 1 & R & p3s & 94.1 & & 6.33 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.34 & 6.26 & 6.44 & 6.38 & 6.40 & 6.33 & 6.33 & 6.34 & 6.33 & 6.34 & 6.54 & 6.49 & 6.41 & 6.44 & 6.31 & 6.12 & 6.22 \\
|
||||
73 & & 4 & 4 & $^1A_u$ & 1 & R & p3p & 94.1 & 0.001 & 6.64 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.65 & 6.57 & 6.75 & 6.69 & 6.71 & 6.64 & 6.65 & 6.66 & 6.64 & 6.66 & 6.88 & 6.83 & 6.74 & 6.78 & 6.63 & 6.44 & 6.54 \\
|
||||
74 & & 4 & 4 & $^1A_u$ & 1 & R & p3p & 94.1 & 0.049 & 6.80 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.78 & 6.70 & 6.92 & 6.92 & 6.87 & 6.80 & 6.80 & 6.81 & 6.80 & 6.81 & 7.02 & 6.97 & 6.88 & 6.92 & 6.76 & 6.59 & 6.68 \\
|
||||
75 & & 4 & 4 & $^1B_u$ & 1 & R & p3p & 93.8 & 0.055 & 7.67 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 7.71 & 7.63 & 7.79 & 7.76 & 7.76 & 7.68 & 7.68 & 7.69 & 7.68 & 7.69 & 7.84 & 7.84 & 7.74 & 7.74 & 7.48 & 7.46 & 7.47 \\
|
||||
76 & & 4 & 4 & $^3B_u$ & 3 & V & ppi & 98.4 & & 3.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.55 & 3.45 & 3.37 & 3.17 & 3.29 & & & & 3.36 & & 3.54 & 3.53 & 3.51 & 3.43 & 3.46 & 3.09 & 3.28 \\
|
||||
77 & & 4 & 4 & $^3A_g$ & 3 & V & ppi & 98.7 & & 5.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.33 & 5.30 & 5.16 & 5.03 & 5.17 & & & & 5.20 & & 5.22 & 5.22 & 5.25 & 5.13 & 5.27 & 4.94 & 5.11 \\
|
||||
78 & & 4 & 4 & $^3B_g$ & 3 & R & p3s & 97.9 & & 6.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.31 & 6.21 & 6.38 & 6.42 & 6.33 & & & & 6.28 & & 6.51 & 6.47 & 6.38 & 6.42 & 6.27 & 6.06 & 6.17 \\
|
||||
79 & Carbon monoxide & 2 & 13 & $^1\Pi$ & 1 & V & npi & 93.1 & 0.168 & 8.49 & exFCI/AVTZ & Y & & 8.78 & 8.64 & 8.63 & 8.55 & 8.59 & 8.51 & 8.52 & 8.51 & 8.49 & 8.49 & 8.75 & 8.68 & 8.67 & 8.59 & 8.69 & 8.24 & 8.47 \\
|
||||
80 & & 2 & 13 & $^1\Sigma^-$ & 1 & V & ppi & 93.3 & & 9.92 & exFCI/AVTZ & Y & & 10.13 & 10.30 & 9.94 & 9.90 & 9.99 & 9.98 & 9.98 & 9.98 & 9.99 & 9.94 & 10.01 & 10.24 & 10.26 & 9.84 & 10.03 & 9.73 & 9.88 \\
|
||||
81 & & 2 & 13 & $^1\Delta$ & 1 & V & ppi & 91.8 & & 10.06 & exFCI/AVTZ & Y & & 10.41 & 10.60 & 10.08 & 10.07 & 10.12 & 10.12 & 10.12 & 10.11 & 10.12 & 10.08 & 10.14 & 10.40 & 10.47 & 9.97 & 10.30 & 9.82 & 10.06 \\
|
||||
82 & & 2 & 13 & $^1\Sigma^+$ & 1 & R & n.d. & 91.5 & 0.003 & 10.95 & exFCI/AVTZ & Y & & 11.48 & 11.11 & 11.29 & 11.14 & 11.22 & 10.99 & 10.99 & 11.02 & 10.94 & 10.99 & 11.52 & 11.32 & 11.25 & 11.39 & 11.32 & 10.79 & 11.06 \\
|
||||
83 & & 2 & 13 & $^1\Sigma^+$ & 1 & R & n.d. & 92.9 & 0.200 & 11.52 & exFCI/AVTZ & Y & & 11.71 & 11.63 & 11.80 & 11.75 & 11.75 & 11.52 & 11.53 & 11.55 & 11.49 & 11.54 & 12.04 & 11.81 & 11.75 & 11.93 & 11.83 & 11.33 & 11.58 \\
|
||||
84 & & 2 & 13 & $^1\Pi$ & 1 & R & n.d. & 92.4 & 0.106 & 11.72 & exFCI/AVTZ & Y & & 12.06 & 11.83 & 12.01 & 12.00 & 11.96 & 11.73 & 11.73 & 11.76 & 11.69 & 11.74 & 12.25 & 12.03 & 11.96 & 12.13 & 12.03 & 11.56 & 11.80 \\
|
||||
85 & & 2 & 13 & $^3\Pi$ & 3 & V & npi & 98.7 & & 6.28 & exFCI/AVTZ & Y & & 6.51 & 6.42 & 6.34 & 6.32 & 6.36 & & & & 6.30 & 6.30 & 6.63 & 6.58 & 6.53 & 6.54 & 6.45 & 5.97 & 6.21 \\
|
||||
86 & & 2 & 13 & $^3\Sigma^+$ & 3 & V & ppi & 98.7 & & 8.45 & exFCI/AVTZ & Y & & 8.63 & 8.72 & 8.47 & 8.37 & 8.34 & & & & 8.45 & 8.42 & 8.41 & 8.52 & 8.59 & 8.30 & 8.54 & 8.21 & 8.38 \\
|
||||
87 & & 2 & 13 & $^3\Delta$ & 3 & V & ppi & 98.4 & & 9.27 & exFCI/AVTZ & Y & & 9.44 & 9.56 & 9.26 & 9.21 & 9.23 & & & & 9.30 & 9.26 & 9.40 & 9.60 & 9.59 & 9.26 & 9.33 & 9.03 & 9.18 \\
|
||||
88 & & 2 & 13 & $^3\Sigma^-$ & 3 & V & ppi & 97.5 & & 9.80 & exFCI/AVTZ & Y & & 10.10 & 10.27 & 9.80 & 9.83 & 9.81 & & & & 9.82 & & 9.98 & 10.20 & 10.22 & 9.81 & 10.01 & 9.53 & 9.77 \\
|
||||
89 & & 2 & 13 & $^3\Sigma^+$ & 3 & R & n.d. & 98.0 & & 10.47 & exFCI/AVTZ & Y & & 10.98 & 10.60 & 10.78 & 10.73 & 10.71 & & & & 10.45 & 10.50 & 11.08 & 10.86 & 10.77 & 10.99 & 10.83 & 10.29 & 10.56 \\
|
||||
90 & Carbonylfluoride & 4 & 4 & $^1A_2$ & 1 & V & npi & 91.1 & & 7.31 & exFCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 7.38 & 7.47 & 7.39 & 7.07 & 7.36 & 7.32 & 7.32 & 7.32 & 7.31 & 7.28 & 7.27 & 7.48 & 7.47 & 7.04 & 7.22 & 7.32 & 7.27 \\
|
||||
91 & & 4 & 4 & $^3A_2$ & 3 & V & npi & 97.8 & & 7.06 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.08 & 7.14 & 7.08 & 6.82 & 7.03 & & & & 7.03 & 7.00 & 7.05 & 7.24 & 7.21 & 6.81 & 6.91 & 7.01 & 6.96 \\
|
||||
92 & CCl2 & 3 & 13 & $^1B_1$ & 1 & V & spi & 93.7 & 0.002 & 2.59 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 2.59 & 2.58 & 2.36 & 2.35 & 2.61 & 2.59 & 2.59 & 2.61 & 2.61 & 2.60 & 2.58 & 2.67 & 2.64 & 2.44 & 2.46 & 2.41 & 2.44 \\
|
||||
93 & & 3 & 13 & $^1A_2$ & 1 & V & n.d. & 88.3 & & 4.40 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 4.20 & 4.27 & 4.27 & 4.33 & 4.57 & 4.37 & 4.37 & 4.41 & 4.35 & 4.33 & 4.50 & 4.61 & 4.50 & 4.29 & 4.12 & 4.76 & 4.44 \\
|
||||
94 & & 3 & 13 & $^3B_1$ & 3 & V & spi & 98.6 & & 1.22 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 1.09 & 1.15 & 0.84 & & 1.11 & & & & 1.20 & 1.19 & 1.16 & 1.27 & 1.23 & 1.06 & 0.98 & 0.91 & 0.95 \\
|
||||
95 & & 3 & 13 & $^3A_2$ & 3 & V & n.d. & 96.1 & & 4.31 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 4.24 & 4.20 & 4.17 & 4.23 & 4.45 & & & & 4.28 & 4.26 & 4.48 & 4.59 & 4.46 & 4.29 & 4.05 & 4.62 & 4.34 \\
|
||||
96 & CClF & 3 & 13 & $^1A^{\prime\prime}$ & 1 & V & spi & 93.9 & 0.007 & 3.57 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 3.56 & 3.57 & 3.34 & 3.39 & 3.57 & 3.55 & 3.55 & 3.56 & 3.56 & 3.55 & 3.54 & 3.63 & 3.61 & 3.39 & 3.44 & 3.35 & 3.40 \\
|
||||
97 & CF2 & 3 & 13 & $^1B_1$ & 1 & V & spi & 94.7 & 0.034 & 5.09 & exFCI/AVTZ & Y & & 5.06 & 5.09 & 4.90 & 4.90 & 5.09 & 5.07 & 5.07 & 5.08 & 5.07 & 5.06 & 5.05 & 5.15 & 5.13 & 4.89 & 4.94 & 4.86 & 4.90 \\
|
||||
98 & & 3 & 13 & $^3B_1$ & 3 & V & spi & 99.1 & & 2.77 & exFCI/AVTZ & Y & & 2.63 & 2.70 & 2.47 & 2.61 & 2.69 & & & & 2.76 & 2.75 & 2.74 & 2.84 & 2.79 & 2.64 & 2.54 & 2.48 & 2.51 \\
|
||||
99 & Cyanoacetylene & 4 & 4 & $^1\Sigma^-$ & 1 & V & ppi & 94.3 & & 5.80 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 6.14 & 6.03 & 6.02 & 5.87 & 5.88 & 5.84 & 5.84 & 5.81 & 5.80 & 5.81 & 6.15 & 6.20 & 6.14 & 6.01 & 5.99 & 5.37 & 5.68 \\
|
||||
100 & & 4 & 4 & $^1\Delta$ & 1 & V & ppi & 94.0 & & 6.07 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 6.41 & 6.30 & 6.29 & 6.20 & 6.15 & 6.11 & 6.11 & 6.09 & 6.08 & 6.09 & 6.33 & 6.38 & 6.36 & 6.18 & 6.25 & 5.64 & 5.95 \\
|
||||
101 & & 4 & 4 & $^3\Sigma^+$ & 3 & V & ppi & 98.5 & & 4.44 & CCSDT/AVTZ & Y & & 4.89 & 4.80 & 4.76 & 4.35 & 4.38 & & & & 4.45 & & 4.53 & 4.55 & 4.64 & 4.44 & 4.77 & 4.11 & 4.44 \\
|
||||
102 & & 4 & 4 & $^3\Delta$ & 3 & V & ppi & 98.2 & & 5.21 & CCSDT/AVTZ & Y & & 5.60 & 5.50 & 5.46 & 5.22 & 5.24 & & & & 5.22 & & 5.66 & 5.71 & 5.64 & 5.54 & 5.46 & 4.80 & 5.13 \\
|
||||
103 & & 4 & 4 & $^1A^{\prime\prime}$ [F] & 1 & V & ppi & 93.6 & 0.004 & 3.54 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 3.83 & 3.79 & 3.71 & 3.52 & 3.58 & 3.57 & 3.58 & 3.54 & 3.54 & 3.56 & 3.72 & 3.88 & 3.85 & 3.57 & 3.63 & 2.78 & 3.21 \\
|
||||
104 & Cyanoformaldehyde & 4 & 4 & $^1A^{\prime\prime}$ & 1 & V & npi & 89.8 & 0.001 & 3.81 & CCSDT/AVTZ & Y & & 3.98 & 3.97 & 3.97 & 3.80 & 3.94 & 3.87 & 3.87 & 3.86 & 3.83 & & 4.03 & 4.16 & 4.10 & 3.82 & 3.83 & 3.77 & 3.80 \\
|
||||
105 & & 4 & 4 & $^1A^{\prime\prime}$ & 1 & V & ppi & 91.9 & 0.000 & 6.46 & CCSDT/AVTZ & Y & & 7.10 & 6.74 & 6.85 & 6.56 & 6.67 & 6.51 & 6.50 & 6.47 & 6.42 & & 6.95 & 6.98 & 6.90 & 6.77 & 6.73 & 6.07 & 6.40 \\
|
||||
106 & & 4 & 4 & $^3A^{\prime\prime}$ & 3 & V & npi & 97.6 & & 3.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.54 & 3.51 & 3.53 & 3.42 & 3.49 & & & & 3.46 & & 3.66 & 3.78 & 3.69 & 3.47 & 3.37 & 3.38 & 3.38 \\
|
||||
107 & & 4 & 4 & $^3A^\prime$ & 3 & V & ppi & 98.4 & & 5.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.43 & 5.34 & 5.27 & 4.89 & 4.97 & & & & 5.01 & & 5.19 & 5.25 & 5.29 & 5.07 & 5.27 & 4.63 & 4.95 \\
|
||||
108 & Cyanogen & 4 & 4 & $^1\Sigma_u^-$ & 1 & V & ppi & 94.1 & & 6.39 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 6.85 & 6.72 & 6.73 & 6.46 & 6.50 & 6.44 & 6.44 & 6.40 & 6.39 & 6.40 & 6.82 & 6.88 & 6.83 & 6.67 & 6.67 & 5.88 & 6.28 \\
|
||||
109 & & 4 & 4 & $^1\Delta_u$ & 1 & V & ppi & 93.4 & & 6.66 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.15 & 7.02 & 7.00 & 6.80 & 6.78 & 6.71 & 6.72 & 6.68 & 6.66 & 6.67 & 7.01 & 7.08 & 7.06 & 6.85 & 6.95 & 6.16 & 6.56 \\
|
||||
110 & & 4 & 4 & $^3\Sigma_u^+$ & 3 & V & ppi & 98.5 & & 4.91 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.44 & 5.35 & 5.32 & 4.81 & 4.84 & & & & 4.90 & 4.89 & 4.96 & 4.98 & 5.11 & 4.85 & 5.31 & 4.49 & 4.90 \\
|
||||
111 & & 4 & 4 & $^1\Sigma_u^-$ [F] & 1 & V & ppi & 93.4 & & 5.05 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.61 & 5.48 & 5.57 & 5.07 & 5.13 & 5.14 & 5.14 & 5.06 & 5.06 & 5.07 & 5.54 & 5.63 & 5.58 & 5.37 & 5.39 & 4.32 & 4.86 \\
|
||||
112 & Cyclopentadiene & 5 & 56 & $^1B_2$ & 1 & V & ppi & 93.8 & 0.084 & 5.54 & exFCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.62 & 5.52 & 5.64 & 5.59 & 5.67 & 5.54 & 5.53 & 5.56 & 5.54 & 5.56 & 5.64 & 5.68 & 5.63 & 5.49 & 5.49 & 5.35 & 5.42 \\
|
||||
113 & & 5 & 56 & $^1A_2$ & 1 & R & p3s & 94.0 & & 5.78 & CCSDT/AVTZ & Y & & 5.75 & 5.66 & 5.95 & 5.80 & 5.83 & 5.78 & 5.78 & 5.78 & 5.77 & & 5.95 & 5.91 & 5.83 & 5.84 & 5.71 & 5.63 & 5.67 \\
|
||||
114 & & 5 & 56 & $^1B_1$ & 1 & R & p3p & 94.2 & 0.037 & 6.41 & CCSDT/AVTZ & Y & & 6.33 & 6.26 & 6.57 & 6.44 & 6.45 & 6.41 & 6.41 & 6.41 & 6.40 & & 6.54 & 6.50 & 6.41 & 6.44 & 6.31 & 6.25 & 6.28 \\
|
||||
115 & & 5 & 56 & $^1A_2$ & 1 & R & p3p & 93.8 & & 6.46 & CCSDT/AVTZ & Y & & 6.37 & 6.30 & 6.63 & 6.60 & 6.50 & 6.45 & 6.46 & 6.46 & 6.45 & & 6.62 & 6.58 & 6.48 & 6.51 & 6.35 & 6.30 & 6.33 \\
|
||||
116 & & 5 & 56 & $^1B_2$ & 1 & R & p3p & 94.2 & 0.046 & 6.56 & CCSDT/AVTZ & Y & & 6.50 & 6.42 & 6.74 & 6.65 & 6.61 & 6.56 & 6.57 & 6.56 & 6.56 & & 6.70 & 6.66 & 6.58 & 6.60 & 6.48 & 6.41 & 6.45 \\
|
||||
117 & & 5 & 56 & $^1A_1$ & 1 & V & ppi & 78.9 & 0.010 & 6.52 & CCSDT/AVTZ & N & & 7.63 & 6.86 & 7.04 & & 6.96 & 6.71 & 6.71 & 6.66 & 6.57 & & 7.16 & 7.15 & 7.05 & 6.97 & 6.91 & 5.92 & 6.42 \\
|
||||
118 & & 5 & 56 & $^3B_2$ & 3 & V & ppi & 98.4 & & 3.31 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.52 & 3.42 & 3.38 & 3.11 & 3.24 & & & & 3.32 & & 3.47 & 3.47 & 3.45 & 3.36 & 3.42 & 3.05 & 3.24 \\
|
||||
119 & & 5 & 56 & $^3A_1$ & 3 & V & ppi & 98.6 & & 5.11 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.30 & 5.36 & 5.15 & 4.79 & 5.09 & & & & 5.12 & & 5.11 & 5.11 & 5.16 & 5.01 & 5.23 & 4.86 & 5.05 \\
|
||||
120 & & 5 & 56 & $^3A_2$ & 3 & R & p3s & 97.9 & & 5.73 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.73 & 5.62 & 5.89 & 5.86 & 5.78 & & & & 5.73 & & 5.93 & 5.89 & 5.80 & 5.83 & 5.67 & 5.57 & 5.62 \\
|
||||
121 & & 5 & 56 & $^3B_1$ & 3 & R & p3p & 97.9 & & 6.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.31 & 6.22 & 6.52 & 6.47 & 6.40 & & & & 6.36 & & 6.52 & 6.48 & 6.39 & 6.42 & 6.27 & 6.20 & 6.24 \\
|
||||
122 & 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 & 2.99 & 2.94 & & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2.86 \\
|
||||
123 & & 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 & 3.60 & 3.59 & 3.54 & & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3.46 \\
|
||||
124 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 3.1 & 0.000 & 5.02 & NEVPT2/AVTZ & N & & & & & & & & & & 6.12 & & & & & & & 4.37 & \\
|
||||
125 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 49.9 & 0.131 & 6.00 & NEVPT2/AVTZ & N & & & & & & & & & & 7.10 & & & & & & & 4.59 & \\
|
||||
126 & & 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 & 6.42 & 6.40 & 6.33 & 6.21 & & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & 6.46 \\
|
||||
127 & & 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 \\
|
||||
128 & & 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 \\
|
||||
129 & & 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 \\
|
||||
130 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & & & & & & & & & 6.05 & & & & & & & 4.30 & \\
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||||
131 & 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 & 1.74 & 1.73 & 1.75 & 1.71 & & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & 1.59 \\
|
||||
132 & & 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 & 2.72 & 2.71 & 2.69 & 2.62 & & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & 2.51 \\
|
||||
133 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 1.1 & 0.000 & 3.16 & NEVPT2/AVTZ & N & & & & & & & & & & 4.40 & & & & & & & 2.34 & \\
|
||||
134 & & 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 & 4.97 & 4.96 & 4.99 & 4.94 & & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & 4.70 \\
|
||||
135 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 51.7 & 0.003 & 5.43 & NEVPT2/AVTZ & N & & & & & & & & & & 5.89 & & & & & & & 4.19 & \\
|
||||
136 & & 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 \\
|
||||
137 & & 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 \\
|
||||
138 & & 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 \\
|
||||
139 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & & & & & & & & & 4.39 & & & & & & & 2.35 & \\
|
||||
140 & Cyclopropene & 3 & 13 & $^1B_1$ & 1 & V & spi & 92.8 & 0.001 & 6.68 & CCSDT/AVTZ & Y & & 6.90 & 6.73 & 6.73 & & 6.76 & 6.68 & 6.68 & 6.70 & 6.68 & 6.68 & 6.94 & 6.92 & 6.86 & 6.79 & 6.75 & 6.56 & 6.66 \\
|
||||
141 & & 3 & 13 & $^1B_2$ & 1 & V & ppi & 95.1 & 0.071 & 6.79 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 6.90 & 6.78 & 6.76 & 6.94 & 6.86 & 6.74 & 6.73 & 6.76 & 6.73 & 6.75 & 6.98 & 7.01 & 6.94 & 6.86 & 6.86 & 6.56 & 6.71 \\
|
||||
142 & & 3 & 13 & $^3B_2$ & 3 & V & ppi & 98.0 & & 4.38 & exFCI/AVTZ & Y & & 4.55 & 4.46 & 4.36 & 4.36 & 4.30 & & & & 4.34 & & 4.49 & 4.49 & 4.48 & 4.40 & 4.45 & 4.09 & 4.27 \\
|
||||
143 & & 3 & 13 & $^3B_1$ & 3 & V & spi & 98.9 & & 6.45 & exFCI/AVTZ & Y & & 6.49 & 6.44 & 6.42 & 6.57 & 6.46 & & & & 6.40 & & 6.71 & 6.69 & 6.60 & 6.56 & 6.45 & 6.26 & 6.36 \\
|
||||
144 & Cyclopropenone & 4 & 4 & $^1B_1$ & 1 & V & npi & 87.7 & 0.000 & 4.26 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 4.27 & 4.01 & 4.49 & 4.18 & 4.53 & 4.29 & 4.28 & 4.31 & 4.21 & 4.24 & 4.45 & 4.56 & 4.38 & 4.21 & 3.88 & 4.66 & 4.27 \\
|
||||
145 & & 4 & 4 & $^1A_2$ & 1 & V & npi & 91.0 & & 5.55 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.65 & 5.65 & 5.71 & & 5.63 & 5.59 & 5.59 & 5.59 & 5.57 & 5.55 & 5.64 & 5.79 & 5.75 & 5.42 & 5.47 & 5.61 & 5.54 \\
|
||||
146 & & 4 & 4 & $^1B_2$ & 1 & R & n3s & 90.8 & 0.003 & 6.34 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.32 & 5.84 & 6.50 & 6.36 & 6.44 & 6.35 & 6.35 & 6.38 & 6.32 & 6.31 & 6.36 & 6.40 & 6.22 & 6.17 & 5.79 & 6.64 & 6.22 \\
|
||||
147 & & 4 & 4 & $^1B_2$ & 1 & V & ppi & 86.5 & 0.047 & 6.54 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.60 & 6.46 & 6.80 & & 6.82 & 6.61 & 6.59 & 6.61 & 6.54 & 6.53 & 6.69 & 6.86 & 6.75 & 6.47 & 6.33 & 6.83 & 6.58 \\
|
||||
148 & & 4 & 4 & $^1B_2$ & 1 & R & n3p & 91.1 & 0.018 & 6.98 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.48 & 6.56 & 7.15 & 7.07 & 7.09 & 6.95 & 6.98 & 7.02 & 6.96 & 6.95 & 6.99 & 7.04 & 6.87 & 6.80 & 6.43 & 7.33 & 6.88 \\
|
||||
149 & & 4 & 4 & $^1A_1$ & 1 & R & n3p & 91.2 & 0.003 & 7.02 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.54 & 6.47 & 7.19 & & 7.12 & 7.02 & 7.02 & 7.06 & 7.00 & 6.99 & 7.01 & 7.06 & 6.86 & 6.83 & 6.41 & 7.36 & 6.89 \\
|
||||
150 & & 4 & 4 & $^1A_1$ & 1 & V & ppi & 90.8 & 0.320 & 8.28 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 8.22 & 8.28 & 8.42 & 8.19 & 8.35 & 8.29 & 8.29 & 8.31 & 8.28 & 8.26 & 8.20 & 8.37 & 8.34 & 8.01 & 8.10 & 8.17 & 8.14 \\
|
||||
151 & & 4 & 4 & $^3B_1$ & 3 & V & npi & 96.0 & & 3.93 & CCSDT/AVTZ & Y & & 4.15 & 3.73 & 4.16 & 4.13 & 4.18 & & & & 3.91 & & 4.21 & 4.31 & 4.12 & 3.99 & 3.62 & 4.28 & 3.95 \\
|
||||
152 & & 4 & 4 & $^3B_2$ & 3 & V & ppi & 97.9 & & 4.88 & CCSDT/AVTZ & Y & & 5.26 & 4.99 & 5.02 & 4.88 & 4.91 & & & & 4.89 & & 5.02 & 5.07 & 5.05 & 4.88 & 4.90 & 4.80 & 4.85 \\
|
||||
153 & & 4 & 4 & $^3A_2$ & 3 & V & npi & 97.5 & & 5.35 & CCSDT/AVTZ & Y & & 5.96 & 5.45 & 5.49 & 5.01 & 5.40 & & & & 5.37 & & 5.52 & 5.65 & 5.58 & 5.32 & 5.28 & 5.36 & 5.32 \\
|
||||
154 & & 4 & 4 & $^3A_1$ & 3 & V & ppi & 98.1 & & 6.79 & CCSDT/AVTZ & Y & & 6.97 & 7.02 & 6.93 & 6.39 & 6.76 & & & & 6.83 & & 6.90 & 7.08 & 7.05 & 6.74 & 6.84 & 6.63 & 6.74 \\
|
||||
155 & Cyclopropenethione & 4 & 4 & $^1A_2$ & 1 & V & npi & 89.6 & & 3.41 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 3.45 & 3.53 & 3.37 & 3.34 & 3.51 & 3.43 & 3.43 & 3.46 & 3.43 & 3.41 & 3.46 & 3.59 & 3.57 & 3.28 & 3.38 & 3.46 & 3.42 \\
|
||||
156 & & 4 & 4 & $^1B_1$ & 1 & V & npi & 84.8 & 0.000 & 3.45 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 3.56 & 3.50 & 3.63 & & 3.84 & 3.52 & 3.51 & 3.56 & 3.43 & 3.44 & 3.93 & 4.07 & 3.88 & 3.73 & 3.37 & 3.82 & 3.60 \\
|
||||
157 & & 4 & 4 & $^1B_2$ & 1 & V & ppi & 83.0 & 0.007 & 4.60 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.06 & 4.91 & 4.83 & & 4.98 & 4.70 & 4.69 & 4.73 & 4.64 & 4.62 & 5.04 & 5.20 & 5.11 & 4.84 & 4.72 & 4.72 & 4.72 \\
|
||||
158 & & 4 & 4 & $^1B_2$ & 1 & R & n3s & 91.8 & 0.048 & 5.34 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.24 & 5.22 & 5.30 & 5.45 & 5.41 & 5.33 & 5.34 & 5.38 & 5.34 & 5.31 & 5.47 & 5.52 & 5.43 & 5.36 & 5.17 & 5.41 & 5.29 \\
|
||||
159 & & 4 & 4 & $^1A_1$ & 1 & V & ppi & 89.0 & 0.228 & 5.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.47 & 5.59 & 5.41 & & 5.55 & 5.50 & 5.48 & 5.52 & 5.49 & 5.47 & 5.35 & 5.56 & 5.58 & 5.17 & 5.36 & 5.36 & 5.36 \\
|
||||
160 & & 4 & 4 & $^1B_2$ & 1 & R & n3p & 91.3 & 0.084 & 5.92 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.93 & 5.82 & 5.92 & 6.05 & 6.03 & 5.93 & 5.93 & 5.97 & 5.93 & 5.90 & 6.10 & 6.16 & 6.04 & 5.99 & 5.77 & 6.02 & 5.90 \\
|
||||
161 & & 4 & 4 & $^3A_2$ & 3 & V & npi & 97.2 & & 3.28 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.34 & 3.37 & 3.23 & 3.23 & 3.34 & & & & 3.30 & & 3.39 & 3.50 & 3.45 & 3.23 & 3.23 & 3.30 & 3.27 \\
|
||||
162 & & 4 & 4 & $^3B_1$ & 3 & V & npi & 94.5 & & 3.32 & CCSDT/AVTZ & Y & & 3.55 & 3.38 & 3.50 & 3.55 & 3.69 & & & & 3.31 & & 3.83 & 3.97 & 3.77 & 3.64 & 3.26 & 3.65 & 3.46 \\
|
||||
163 & & 4 & 4 & $^3B_2$ & 3 & V & ppi & 96.5 & & 4.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.62 & 4.24 & 4.14 & 4.05 & 4.16 & & & & 4.02 & & 4.36 & 4.44 & 4.37 & 4.21 & 4.12 & 3.96 & 4.04 \\
|
||||
164 & & 4 & 4 & $^3A_1$ & 3 & V & ppi & 98.2 & & 4.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.12 & 4.16 & 3.97 & 3.87 & 3.97 & & & & 4.03 & & 4.10 & 4.18 & 4.18 & 3.97 & 4.04 & 3.83 & 3.94 \\
|
||||
165 & Diacetylene & 4 & 4 & $^1\Sigma_u^-$ & 1 & V & ppi & 94.4 & & 5.33 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.62 & 5.51 & 5.50 & 5.37 & 5.41 & 5.37 & 5.37 & 5.35 & 5.34 & 5.35 & 5.66 & 5.70 & 5.64 & 5.53 & 5.49 & 4.95 & 5.22 \\
|
||||
166 & & 4 & 4 & $^1\Delta_u$ & 1 & V & ppi & 94.1 & & 5.61 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.86 & 5.76 & 5.75 & 5.64 & 5.67 & 5.63 & 5.64 & 5.62 & 5.61 & 5.62 & 5.83 & 5.87 & 5.83 & 5.69 & 5.72 & 5.22 & 5.47 \\
|
||||
167 & & 4 & 4 & $^3\Sigma_u^+$ & 3 & V & ppi & 98.5 & & 4.10 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.48 & 4.39 & 4.34 & 4.05 & 4.01 & & & & 4.08 & & 4.20 & 4.21 & 4.27 & 4.11 & 4.37 & 3.79 & 4.08 \\
|
||||
168 & & 4 & 4 & $^3\Delta_u$ & 3 & V & ppi & 98.2 & & 4.78 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.14 & 5.03 & 4.99 & 4.87 & 4.82 & & & & 4.80 & 4.79 & 5.22 & 5.25 & 5.18 & 5.10 & 5.01 & 4.43 & 4.72 \\
|
||||
169 & 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 & 4.12 & 4.11 & 4.10 & 4.33 & 4.33 & 4.28 & 4.14 & 4.21 & 3.82 & 4.02 \\
|
||||
170 & & 3 & 13 & $^1A_2$ & 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 & 7.33 & 7.32 & 7.31 & 7.28 & 7.58 & 7.56 & 7.52 & 7.39 & 7.47 & 7.00 & 7.24 \\
|
||||
171 & & 3 & 13 & $^1B_2$ & 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 & 7.47 & 7.46 & 7.45 & 7.45 & 7.72 & 7.63 & 7.51 & 7.58 & 7.33 & 7.34 & 7.34 \\
|
||||
172 & & 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 & 8.04 & 8.05 & 8.05 & 8.04 & 8.03 & 8.22 & 8.14 & 8.03 & 8.07 & 7.87 & 7.97 & 7.92 \\
|
||||
173 & & 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 & 3.50 & 3.76 & 3.77 & 3.70 & 3.60 & 3.55 & 3.20 & 3.38 \\
|
||||
174 & & 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 & 5.05 & 5.25 & 5.25 & 5.29 & 5.14 & 5.32 & 4.65 & 4.99 \\
|
||||
175 & & 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 & 6.12 & 6.52 & 6.52 & 6.44 & 6.37 & 6.27 & 5.80 & 6.04 \\
|
||||
176 & & 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 & 6.81 & 6.99 & 6.95 & 6.89 & 6.85 & 6.77 & 6.68 & 6.73 \\
|
||||
177 & Diazomethane & 3 & 13 & $^1A_2$ & 1 & V & ppi & 90.1 & & 3.14 & exFCI/AVTZ & Y & & 3.55 & 3.37 & 3.37 & 3.20 & 3.19 & 3.11 & 3.12 & 3.10 & 3.07 & 3.07 & 3.36 & 3.38 & 3.38 & 3.17 & 3.34 & 2.74 & 3.04 \\
|
||||
178 & & 3 & 13 & $^1B_1$ & 1 & R & p3s & 93.8 & 0.016 & 5.54 & exFCI/AVTZ & Y & & 5.65 & 5.53 & 5.80 & 5.57 & 5.57 & 5.47 & 5.48 & 5.47 & 5.45 & 5.48 & 5.81 & 5.71 & 5.65 & 5.70 & 5.63 & 5.23 & 5.43 \\
|
||||
179 & & 3 & 13 & $^1A_1$ & 1 & V & ppi & 91.4 & 0.234 & 5.90 & exFCI/AVTZ & Y & & 6.03 & 6.00 & 6.15 & 5.75 & 5.94 & 5.88 & 5.87 & 5.86 & 5.84 & 5.86 & 5.99 & 6.03 & 6.02 & 5.82 & 5.97 & 5.48 & 5.73 \\
|
||||
180 & & 3 & 13 & $^3A_2$ & 3 & V & ppi & 97.7 & & 2.79 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 3.21 & 3.08 & 3.03 & 2.85 & 3.19 & & & & 2.83 & 2.82 & 3.11 & 3.17 & 3.14 & 2.94 & 3.01 & 2.44 & 2.73 \\
|
||||
181 & & 3 & 13 & $^3A_1$ & 3 & V & ppi & 98.6 & & 4.05 & exFCI/AVTZ & Y & & 4.28 & 4.25 & 4.23 & 3.91 & 3.95 & & & & 4.03 & 4.02 & 4.14 & 4.15 & 4.19 & 4.00 & 4.20 & 3.64 & 3.92 \\
|
||||
182 & & 3 & 13 & $^3B_1$ & 3 & R & p3s & 98.0 & & 5.35 & exFCI/AVTZ & Y & & 5.53 & 5.40 & 5.64 & 5.43 & 5.42 & & & & 5.31 & 5.34 & 5.71 & 5.61 & 5.54 & 5.60 & 5.50 & 5.08 & 5.29 \\
|
||||
183 & & 3 & 13 & $^3A_1$ & 3 & R & p3p & 98.5 & & 6.82 & exFCI/AVTZ & Y & & 7.37 & 7.04 & 7.14 & & 6.85 & & & & 6.80 & & 7.02 & 7.01 & 7.04 & 6.91 & 7.09 & 6.36 & 6.73 \\
|
||||
184 & & 3 & 13 & $^1A^{\prime\prime}$ [F] & 1 & V & ppi & 87.4 & 0.000 & 0.71 & exFCI/AVTZ & Y & & 1.06 & 0.90 & 0.85 & 0.88 & 0.81 & 0.74 & 0.73 & 0.70 & 0.68 & 0.67 & 0.93 & 1.01 & 0.98 & 0.74 & 0.81 & 0.24 & 0.53 \\
|
||||
185 & Difluorodiazirine & 5 & 56 & $^1B_1$ & 1 & V & npi & 93.1 & 0.002 & 3.74 & CCSDT/AVTZ & Y & & 3.89 & 3.74 & 3.94 & 3.56 & 3.83 & 3.75 & 3.76 & 3.75 & 3.74 & & 3.97 & 3.97 & 3.90 & 3.77 & 3.74 & 3.52 & 3.63 \\
|
||||
186 & & 5 & 56 & $^1A_2$ & 1 & V & ppi & 91.4 & & 7.00 & CCSDT/AVTZ & Y & & 7.46 & 7.19 & 7.24 & & 7.10 & 7.05 & 7.05 & 7.02 & 7.02 & & 7.29 & 7.28 & 7.25 & 7.10 & 7.19 & 6.70 & 6.95 \\
|
||||
187 & & 5 & 56 & $^1B_2$ & 1 & V & ppi & 93.3 & 0.026 & 8.52 & CCSDT/AVTZ & Y & & 8.53 & 8.29 & 8.90 & & 8.69 & 8.55 & 8.55 & 8.55 & 8.50 & & 8.95 & 8.82 & 8.65 & 8.77 & 8.42 & 8.50 & 8.46 \\
|
||||
188 & & 5 & 56 & $^3B_1$ & 3 & V & npi & 98.2 & & 3.03 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.17 & 3.03 & 3.17 & 2.91 & 3.07 & & & & 3.03 & & 3.32 & 3.33 & 3.23 & 3.14 & 3.01 & 2.77 & 2.89 \\
|
||||
189 & & 5 & 56 & $^3B_2$ & 3 & V & ppi & 98.9 & & 5.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.89 & 5.77 & 5.97 & & 5.40 & & & & 5.45 & & 5.53 & 5.55 & 5.63 & 5.41 & 5.72 & 5.04 & 5.38 \\
|
||||
190 & & 5 & 56 & $^3A_2$ & 3 & V & ppi & 98.4 & & 5.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.13 & 5.99 & 5.71 & 5.59 & 5.84 & & & & 5.81 & & 6.20 & 6.21 & 6.13 & 6.05 & 5.97 & 5.47 & 5.72 \\
|
||||
191 & Dinitrogen & 2 & 13 & $^1\Pi_g$ & 1 & V & npi & 92.6 & & 9.34 & exFCI/AVTZ & Y & & 9.66 & 9.44 & 9.59 & 9.37 & 9.41 & 9.35 & 9.36 & 9.35 & 9.34 & 9.33 & 9.55 & 9.51 & 9.48 & 9.36 & 9.48 & 9.16 & 9.32 \\
|
||||
192 & & 2 & 13 & $^1\Sigma_u^-$ & 1 & V & ppi & 97.2 & & 9.88 & exFCI/AVTZ & Y & & 10.31 & 10.32 & 10.11 & 10.09 & 10.00 & 9.30 & 9.90 & 9.89 & 9.88 & 9.89 & 10.24 & 10.30 & 10.30 & 10.12 & 10.26 & 9.33 & 9.80 \\
|
||||
193 & & 2 & 13 & $^1\Delta_u$ & 1 & V & ppi & 95.9 & 0.000 & 10.29 & exFCI/AVTZ & Y & & 10.85 & 10.86 & 10.56 & 10.56 & 10.44 & 10.33 & 10.33 & 10.31 & 10.29 & 10.30 & 10.63 & 10.69 & 10.75 & 10.50 & 10.79 & 9.74 & 10.27 \\
|
||||
194 & & 2 & 13 & $^1\Sigma_g^+$ & 1 & R & n.d. & 92.2 & & 12.98 & exFCI/AVTZ & Y & & 13.67 & 12.83 & 13.38 & 13.13 & 13.15 & 13.03 & 13.04 & 13.06 & 13.01 & 13.00 & 13.33 & 13.16 & 13.06 & 13.15 & 12.99 & 13.01 & 13.00 \\
|
||||
195 & & 2 & 13 & $^1\Pi_u$ & 1 & R & n.d. & 82.9 & 0.458 & 13.03 & exFCI/AVTZ & Y & & 13.64 & 13.15 & 13.64 & 13.43 & 13.43 & 13.30 & 13.28 & 13.27 & 13.22 & 13.14 & 13.64 & 13.47 & 13.37 & 13.45 & 13.32 & 12.98 & 13.15 \\
|
||||
196 & & 2 & 13 & $^1\Sigma_u^+$ & 1 & R & n.d. & 92.8 & 0.296 & 13.09 & exFCI/AVTZ & Y & & 13.75 & 12.89 & 13.49 & 13.22 & 13.26 & 13.14 & 13.14 & 13.16 & 13.12 & 13.12 & 13.41 & 13.23 & 13.12 & 13.25 & 13.07 & 13.09 & 13.08 \\
|
||||
197 & & 2 & 13 & $^1\Pi_u$ & 1 & R & n.d. & 87.4 & 0.000 & 13.46 & exFCI/AVTZ & Y & & 14.52 & 13.96 & 13.83 & 13.73 & 13.67 & 13.50 & 13.52 & 13.53 & 13.49 & 13.45 & 14.03 & 13.98 & 13.97 & 13.82 & 14.00 & 13.40 & 13.70 \\
|
||||
198 & & 2 & 13 & $^3\Sigma_u^+$ & 3 & V & ppi & 99.3 & & 7.70 & exFCI/AVTZ & Y & & 8.20 & 8.19 & 8.04 & 7.70 & 7.66 & & & & 7.68 & 7.69 & 7.49 & 7.49 & 7.73 & 7.41 & 8.15 & 7.25 & 7.70 \\
|
||||
199 & & 2 & 13 & $^3\Pi_g$ & 3 & V & npi & 98.4 & & 8.01 & exFCI/AVTZ & Y & & 8.33 & 8.19 & 8.23 & 8.16 & 8.09 & & & & 8.04 & 8.03 & 8.43 & 8.40 & 8.33 & 8.28 & 8.20 & 7.77 & 7.99 \\
|
||||
200 & & 2 & 13 & $^3\Delta_u$ & 3 & V & ppi & 99.3 & & 8.87 & exFCI/AVTZ & Y & & 9.30 & 9.30 & 9.13 & 8.94 & 8.91 & & & & 8.87 & 8.87 & 9.33 & 9.37 & 9.35 & 9.24 & 9.25 & 8.36 & 8.81 \\
|
||||
201 & & 2 & 13 & $^3\Sigma_u^-$ & 3 & V & ppi & 98.8 & & 9.66 & exFCI/AVTZ & Y & & 10.29 & 10.29 & 9.99 & 9.90 & 9.83 & & & & 9.68 & 9.68 & 10.21 & 10.26 & 10.27 & 10.09 & 10.23 & 9.14 & 9.69 \\
|
||||
202 & Ethylene & 2 & 13 & $^1B_{3u}$ & 1 & R & p3s & 95.1 & 0.078 & 7.39 & exFCI/AVTZ & Y & & 7.35 & 7.29 & 7.39 & 7.42 & 7.42 & 7.35 & 7.35 & 7.36 & 7.35 & 7.37 & 7.48 & 7.44 & 7.39 & 7.39 & 7.34 & 7.17 & 7.26 \\
|
||||
203 & & 2 & 13 & $^1B_{1u}$ & 1 & V & ppi & 95.8 & 0.346 & 7.93 & exFCI/AVTZ & Y & & 7.95 & 7.92 & 7.88 & & 8.02 & 7.90 & 7.89 & 7.92 & 7.91 & 7.92 & 7.98 & 8.00 & 7.98 & 7.88 & 7.91 & 7.69 & 7.80 \\
|
||||
204 & & 2 & 13 & $^1B_{1g}$ & 1 & R & p3p & 95.3 & & 8.08 & exFCI/AVTZ & Y & & 8.01 & 7.95 & 8.04 & 8.10 & 8.08 & 8.02 & 8.02 & 8.03 & 8.03 & 8.04 & 8.14 & 8.11 & 8.05 & 8.06 & 7.99 & 7.84 & 7.92 \\
|
||||
205 & & 2 & 13 & $^3B_{1u}$ & 3 & V & ppi & 99.1 & & 4.54 & exFCI/AVTZ & Y & & 4.62 & 4.59 & 4.44 & 4.36 & 4.46 & & & & 4.53 & 4.53 & 4.59 & 4.58 & 4.58 & 4.51 & 4.59 & 4.28 & 4.44 \\
|
||||
206 & & 2 & 13 & $^3B_{3u}$ & 3 & R & p3s & 98.5 & & 7.23 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.26 & 7.19 & 7.26 & 7.31 & 7.29 & & & & 7.24 & 7.25 & 7.41 & 7.37 & 7.31 & 7.32 & 7.23 & 7.05 & 7.14 \\
|
||||
207 & & 2 & 13 & $^3B_{1g}$ & 3 & R & p3p & 98.4 & & 7.98 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.97 & 7.91 & 7.95 & 8.08 & 8.03 & & & & 7.98 & 7.99 & 8.12 & 8.08 & 8.02 & 8.03 & 7.95 & 7.80 & 7.88 \\
|
||||
208 & Formaldehyde & 2 & 13 & $^1A_2$ & 1 & V & npi & 91.5 & & 3.98 & exFCI/AVTZ & Y & & 4.04 & 4.07 & 3.93 & 3.91 & 4.01 & 3.97 & 3.97 & 3.98 & 3.97 & 3.95 & 4.09 & 4.22 & 4.17 & 3.90 & 3.92 & 3.90 & 3.91 \\
|
||||
209 & & 2 & 13 & $^1B_2$ & 1 & R & n3s & 91.7 & 0.021 & 7.23 & exFCI/AVTZ & Y & & 6.64 & 6.56 & 7.19 & 7.19 & 7.23 & 7.18 & 7.18 & 7.21 & 7.18 & 7.16 & 7.06 & 7.11 & 6.93 & 6.88 & 6.50 & 7.62 & 7.06 \\
|
||||
210 & & 2 & 13 & $^1B_2$ & 1 & R & n3p & 92.4 & 0.037 & 8.13 & exFCI/AVTZ & Y & & 7.56 & 7.57 & 8.11 & 8.05 & 8.12 & 8.08 & 8.08 & 8.11 & 8.07 & 8.07 & 8.01 & 8.04 & 7.88 & 7.83 & 7.53 & 8.45 & 7.99 \\
|
||||
211 & & 2 & 13 & $^1A_1$ & 1 & R & n3p & 91.9 & 0.052 & 8.23 & exFCI/AVTZ & Y & & 8.16 & 7.52 & 8.19 & 8.18 & 8.21 & 8.18 & 8.17 & 8.21 & 8.18 & 8.16 & 8.01 & 8.06 & 7.88 & 7.83 & 7.47 & 8.61 & 8.04 \\
|
||||
212 & & 2 & 13 & $^1A_2$ & 1 & R & n3p & 91.7 & & 8.67 & exFCI/AVTZ & Y & & 8.04 & 8.04 & 8.63 & 8.68 & 8.65 & 8.63 & 8.63 & 8.66 & 8.64 & 8.61 & 8.48 & 8.53 & 8.37 & 8.30 & 7.99 & 9.02 & 8.51 \\
|
||||
213 & & 2 & 13 & $^1B_1$ & 1 & V & n.d. & 90.8 & 0.001 & 9.22 & exFCI/AVTZ & Y & & 9.38 & 9.32 & 9.22 & 9.08 & 9.28 & 9.20 & 9.20 & 9.20 & 9.19 & 9.17 & 9.31 & 9.45 & 9.41 & 9.11 & 9.17 & 9.17 & 9.17 \\
|
||||
214 & & 2 & 13 & $^1A_1$ & 1 & V & ppi & 90.4 & 0.135 & 9.43 & exFCI/AVTZ & Y & & 9.08 & 9.54 & 9.54 & & 9.67 & 9.54 & 9.51 & 9.51 & 9.48 & 9.49 & 9.62 & 9.81 & 9.76 & 9.45 & 9.46 & 9.05 & 9.26 \\
|
||||
215 & & 2 & 13 & $^3A_2$ & 3 & V & npi & 98.1 & & 3.58 & exFCI/AVTZ & Y & & 3.58 & 3.59 & 3.49 & 3.54 & 3.56 & & & & 3.57 & 3.56 & 3.72 & 3.84 & 3.75 & 3.55 & 3.46 & 3.48 & 3.47 \\
|
||||
216 & & 2 & 13 & $^3A_1$ & 3 & V & ppi & 99.0 & & 6.06 & exFCI/AVTZ & Y & & 6.27 & 6.30 & 6.09 & 5.89 & 5.97 & & & & 6.05 & 6.05 & 6.10 & 6.18 & 6.22 & 6.00 & 6.20 & 5.71 & 5.96 \\
|
||||
217 & & 2 & 13 & $^3B_2$ & 3 & R & n3s & 97.1 & & 7.06 & exFCI/AVTZ & Y & & 6.66 & 6.44 & 7.03 & 7.07 & 7.08 & & & & 7.03 & 7.02 & 6.97 & 7.02 & 6.83 & 6.80 & 6.39 & 7.44 & 6.92 \\
|
||||
218 & & 2 & 13 & $^3B_2$ & 3 & R & n3p & 97.4 & & 7.94 & exFCI/AVTZ & Y & & 7.52 & 7.45 & 7.92 & 7.98 & 7.94 & & & & 7.92 & 7.90 & 7.90 & 7.93 & 7.77 & 7.73 & 7.41 & 8.23 & 7.82 \\
|
||||
219 & & 2 & 13 & $^3A_1$ & 3 & R & n3p & 97.2 & & 8.10 & exFCI/AVTZ & Y & & 7.68 & 7.44 & 8.06 & 8.15 & 8.09 & & & & 8.08 & 8.06 & 7.96 & 8.00 & 7.81 & 7.78 & 7.40 & 8.46 & 7.93 \\
|
||||
220 & & 2 & 13 & $^3B_1$ & 3 & R & n.d. & 97.9 & & 8.42 & exFCI/AVTZ & Y & & 8.57 & 8.52 & 8.40 & 8.36 & 8.43 & & & & 8.41 & 8.40 & 8.66 & 8.78 & 8.69 & 8.49 & 8.39 & 8.32 & 8.36 \\
|
||||
221 & & 2 & 13 & $^1A^{\prime\prime}$ [F] & 1 & V & npi & 87.8 & 0.000 & 2.80 & exFCI/AVTZ & Y & & 2.90 & 2.97 & 2.86 & 2.81 & 2.93 & 2.86 & 2.86 & 2.86 & 2.84 & 2.82 & 2.88 & 3.12 & 3.07 & 2.66 & 2.71 & 2.77 & 2.74 \\
|
||||
222 & Formamide & 3 & 13 & $^1A^{\prime\prime}$ & 1 & V & npi & 90.8 & 0.000 & 5.65 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.58 & 5.69 & 5.66 & 5.72 & 5.69 & 5.66 & 5.66 & 5.67 & 5.66 & 5.63 & 5.61 & 5.81 & 5.77 & 5.39 & 5.45 & 5.75 & 5.60 \\
|
||||
223 & & 3 & 13 & $^1A^\prime$ & 1 & R & n3s & 88.6 & 0.001 & 6.77 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N & & & & & & & & & & 6.74 & 6.74 & & & & & & & \\
|
||||
224 & & 3 & 13 & $^1A^\prime$ & 1 & R & n3p & 89.6 & 0.111 & 7.38 & CCSDT/AVTZ & N & & & & & & & & & & 7.40 & & & & & & & & \\
|
||||
225 & & 3 & 13 & $^1A^\prime$ & 1 & V & ppi & 89.3 & 0.251 & 7.63 & exFCI/AVTZ & N & & & & & & & & & & 7.62 & & & & & & & & \\
|
||||
226 & & 3 & 13 & $^3A^{\prime\prime}$ & 3 & V & npi & 97.7 & & 5.38 & exFCI/AVDZ + [CC3/AVTZ - CCS3/AVDZ] & Y & & 5.31 & 5.36 & 5.35 & 5.29 & 5.36 & & & & 5.38 & & 5.39 & 5.57 & 5.50 & 5.19 & 5.15 & 5.42 & 5.29 \\
|
||||
227 & & 3 & 13 & $^3A^\prime$ & 3 & V & ppi & 98.2 & & 5.81 & exFCI/AVDZ + [CC3/AVTZ - CCS3/AVDZ] & Y & & 6.07 & 5.99 & 5.91 & 5.74 & 5.77 & & & & 5.82 & & 5.98 & 6.05 & 6.03 & 5.82 & 5.88 & 5.63 & 5.76 \\
|
||||
228 & Formylfluoride & 3 & 13 & $^1A^{\prime\prime}$ & 1 & V & npi & 91.2 & & 5.96 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 6.03 & 6.14 & 6.00 & 5.88 & 6.02 & 5.99 & 5.99 & 6.00 & 5.99 & 5.96 & 5.99 & 6.19 & 6.17 & 5.78 & 5.91 & 5.93 & 5.92 \\
|
||||
229 & & 3 & 13 & $^3A^{\prime\prime}$ & 3 & V & npi & 98.0 & 0.001 & 5.63 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.63 & 5.70 & 5.60 & 5.51 & 5.60 & & & & 5.62 & 5.60 & 5.67 & 5.85 & 5.80 & 5.48 & 5.50 & 5.54 & 5.52 \\
|
||||
230 & Furan & 5 & 56 & $^1A_2$ & 1 & R & p3s & 93.8 & & 6.09 & CCSDT/AVTZ & Y & & 6.16 & 6.06 & 6.33 & 6.15 & 6.17 & 6.10 & 6.10 & 6.09 & 6.08 & & 6.28 & 6.22 & 6.17 & 6.18 & 6.12 & 5.95 & 6.04 \\
|
||||
231 & & 5 & 56 & $^1B_2$ & 1 & V & ppi & 93.0 & 0.163 & 6.37 & CCSDT/AVTZ & Y & & 6.59 & 6.45 & 6.67 & 6.45 & 6.51 & 6.39 & 6.38 & 6.37 & 6.34 & & 6.54 & 6.52 & 6.50 & 6.38 & 6.47 & 6.15 & 6.31 \\
|
||||
232 & & 5 & 56 & $^1A_1$ & 1 & V & ppi & 92.4 & 0.000 & 6.56 & CCSDT/AVTZ & Y & & 7.01 & 6.77 & 7.02 & & 6.85 & 6.68 & 6.68 & 6.65 & 6.58 & & 6.83 & 6.83 & 6.81 & 6.60 & 6.76 & 6.48 & 6.62 \\
|
||||
233 & & 5 & 56 & $^1B_1$ & 1 & R & p3p & 93.9 & 0.038 & 6.64 & CCSDT/AVTZ & Y & & 6.67 & 6.59 & 6.86 & 6.70 & 6.71 & 6.65 & 6.65 & 6.64 & 6.63 & & 6.81 & 6.75 & 6.70 & 6.70 & 6.64 & 6.49 & 6.57 \\
|
||||
234 & & 5 & 56 & $^1A_2$ & 1 & R & p3p & 93.6 & & 6.81 & CCSDT/AVTZ & Y & & 6.84 & 6.75 & 7.05 & 6.93 & 6.89 & 6.82 & 6.82 & 6.81 & 6.80 & & 7.00 & 6.94 & 6.88 & 6.90 & 6.82 & 6.67 & 6.75 \\
|
||||
235 & & 5 & 56 & $^1B_2$ & 1 & R & p3p & 93.5 & 0.007 & 7.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.34 & 7.25 & 7.48 & 7.35 & 7.32 & 7.25 & 7.25 & 7.25 & 7.23 & & 7.39 & 7.34 & 7.38 & 7.28 & 7.29 & 7.09 & 7.19 \\
|
||||
236 & & 5 & 56 & $^3B_2$ & 3 & V & ppi & 98.4 & & 4.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.51 & 4.43 & 4.39 & 4.17 & 4.15 & & & & 4.22 & & 4.40 & 4.41 & 4.41 & 4.28 & 4.41 & 3.91 & 4.16 \\
|
||||
237 & & 5 & 56 & $^3A_1$ & 3 & V & ppi & 98.1 & & 5.46 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.69 & 5.66 & 5.59 & 5.61 & 5.47 & & & & 5.48 & & 5.46 & 5.49 & 5.55 & 5.33 & 5.59 & 5.23 & 5.41 \\
|
||||
238 & & 5 & 56 & $^3A_2$ & 3 & R & p3s & 97.9 & & 6.02 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.13 & 6.01 & 6.26 & 6.20 & 6.11 & & & & 6.02 & & 6.26 & 6.20 & 6.14 & 6.15 & 6.08 & 5.89 & 5.99 \\
|
||||
239 & & 5 & 56 & $^3B_1$ & 3 & R & p3p & 97.9 & & 6.59 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.64 & 6.55 & 6.81 & 6.73 & 6.66 & & & & 6.59 & & 6.78 & 6.73 & 6.67 & 6.68 & 6.61 & 6.45 & 6.53 \\
|
||||
240 & Glyoxal & 4 & 4 & $^1A_u$ & 1 & V & npi & 91.0 & 0.000 & 2.88 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 3.01 & 2.91 & 3.05 & 2.86 & 3.01 & 2.92 & 2.92 & 2.91 & 2.88 & 2.88 & 3.13 & 3.21 & 3.11 & 2.91 & 2.83 & 2.83 & 2.83 \\
|
||||
241 & & 4 & 4 & $^1B_g$ & 1 & V & npi & 88.3 & & 4.24 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 4.46 & 4.44 & 4.41 & 4.32 & 4.42 & 4.33 & 4.32 & 4.30 & 4.27 & 4.25 & 4.49 & 4.63 & 4.57 & 4.27 & 4.27 & 4.23 & 4.25 \\
|
||||
242 & & 4 & 4 & $^1B_g$ & 1 & V & npi & 83.9 & & 6.57 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 7.01 & 6.51 & 7.16 & & 7.12 & 6.76 & 6.75 & 6.73 & 6.58 & 6.61 & 7.20 & 7.22 & 6.98 & 6.94 & 6.50 & 6.80 & 6.65 \\
|
||||
243 & & 4 & 4 & $^1B_u$ & 1 & R & n3p & 91.7 & 0.095 & 7.71 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 7.25 & 7.16 & 7.90 & 7.94 & 7.84 & 7.71 & 7.71 & 7.74 & 7.67 & 7.69 & 7.80 & 7.78 & 7.57 & 7.51 & 7.18 & 7.86 & 7.52 \\
|
||||
244 & & 4 & 4 & $^3A_u$ & 3 & V & npi & 97.6 & & 2.49 & CCSDT/AVTZ & Y & & 2.59 & 2.47 & 2.60 & 2.44 & 2.56 & & & & 2.49 & & 2.76 & 2.84 & 2.72 & 2.57 & 2.39 & 2.40 & 2.40 \\
|
||||
245 & & 4 & 4 & $^3B_g$ & 3 & V & npi & 97.4 & & 3.89 & CCSDT/AVTZ & Y & & 4.00 & 3.96 & 3.96 & 3.88 & 3.96 & & & & 3.90 & & 4.11 & 4.24 & 4.15 & 3.92 & 3.82 & 3.85 & 3.84 \\
|
||||
246 & & 4 & 4 & $^3B_u$ & 3 & V & ppi & 98.5 & & 5.15 & CCSDT/AVTZ & Y & & 5.47 & 5.42 & 5.32 & 4.92 & 5.10 & & & & 5.17 & & 5.32 & 5.40 & 5.41 & 5.19 & 5.33 & 4.83 & 5.08 \\
|
||||
247 & & 4 & 4 & $^3A_g$ & 3 & V & ppi & 98.8 & & 6.30 & CCSDT/AVTZ & Y & & 6.54 & 6.56 & 6.38 & 6.13 & 6.23 & & & & 6.30 & & 6.35 & 6.42 & 6.47 & 6.24 & 6.45 & 5.93 & 6.19 \\
|
||||
248 & HCCl & 3 & 13 & $^1A^{\prime\prime}$ & 1 & V & spi & 94.5 & 0.003 & 1.98 & exFCI/AVTZ & Y & & 1.95 & 1.91 & 1.65 & 1.80 & 1.99 & 1.96 & 1.95 & 1.98 & 1.97 & 1.97 & 2.01 & 2.06 & 2.01 & 1.88 & 1.84 & 1.81 & 1.83 \\
|
||||
249 & HCF & 3 & 13 & $^1A^{\prime\prime}$ & 1 & V & spi & 95.4 & 0.006 & 2.49 & exFCI/AVTZ & Y & & 2.54 & 2.44 & 2.19 & 2.32 & 2.51 & 2.48 & 2.48 & 2.50 & 2.49 & 2.49 & 2.51 & 2.58 & 2.53 & 2.38 & 2.34 & 2.30 & 2.32 \\
|
||||
250 & HCP & 2 & 13 & $^1\Sigma^-$ & 1 & V & ppi & 94.9 & & 4.84 & exFCI/AVTZ & Y & & 5.07 & 5.07 & 4.83 & 4.90 & 4.87 & 4.85 & 4.85 & 4.84 & 4.85 & 4.85 & 5.02 & 5.07 & 5.07 & 4.91 & 5.02 & 4.37 & 4.70 \\
|
||||
251 & & 2 & 13 & $^1\Delta$ & 1 & V & ppi & 94.0 & & 5.15 & exFCI/AVTZ & Y & & 5.40 & 5.41 & 5.12 & 5.22 & 5.16 & 5.16 & 5.16 & 5.14 & 5.15 & 5.15 & 5.23 & 5.29 & 5.33 & 5.12 & 5.33 & 4.66 & 5.00 \\
|
||||
252 & & 2 & 13 & $^3\Sigma^+$ & 3 & V & ppi & 98.9 & & 3.47 & exFCI/AVTZ & Y & & 3.74 & 3.73 & 3.55 & 3.41 & 3.36 & & & & 3.45 & 3.45 & 3.37 & 3.38 & 3.50 & 3.30 & 3.69 & 3.10 & 3.40 \\
|
||||
253 & & 2 & 13 & $^3\Delta$ & 3 & V & ppi & 98.8 & & 4.22 & exFCI/AVTZ & Y & & 4.44 & 4.43 & 4.23 & 4.20 & 4.17 & & & & 4.22 & 4.21 & 4.47 & 4.52 & 4.49 & 4.39 & 4.39 & 3.79 & 4.09 \\
|
||||
254 & 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 & 5.34 & 5.33 & 5.36 & 5.34 & & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5.14 \\
|
||||
255 & & 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 & 5.79 & 5.80 & 5.78 & & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5.66 \\
|
||||
256 & & 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 & 5.93 & 5.94 & 5.86 & & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5.81 \\
|
||||
257 & & 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 \\
|
||||
258 & & 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 \\
|
||||
259 & HPO & 2 & 13 & $^1A^{\prime\prime}$ & 1 & V & npi & 90.9 & 0.003 & 2.47 & exFCI/AVTZ & Y & & 2.54 & 2.50 & 2.44 & 2.45 & 2.54 & 2.48 & 2.48 & 2.48 & 2.46 & 2.46 & 2.57 & 2.68 & 2.62 & 2.39 & 2.35 & 2.35 & 2.35 \\
|
||||
260 & HPS & 2 & 13 & $^1A^{\prime\prime}$ & 1 & V & npi & 90.3 & 0.001 & 1.59 & exFCI/AVTZ & Y & & 1.68 & 1.68 & 1.39 & 1.55 & 1.67 & 1.59 & 1.59 & 1.60 & 1.59 & 1.58 & 1.74 & 1.79 & 1.75 & 1.60 & 1.62 & 1.39 & 1.51 \\
|
||||
261 & HSiF & 2 & 13 & $^1A^{\prime\prime}$ & 1 & V & spi & 93.1 & 0.024 & 3.05 & exFCI/AVTZ & Y & & 3.16 & 3.14 & 2.78 & 3.02 & 3.12 & 3.07 & 3.07 & 3.08 & 3.07 & 3.06 & 3.22 & 3.24 & 3.21 & 3.12 & 3.11 & 2.88 & 3.00 \\
|
||||
262 & Hydrogen chloride & 1 & 13 & $^1\Pi$ & 1 & CT & CT & 94.3 & 0.056 & 7.84 & exFCI/AVTZ & Y & & 7.98 & 7.96 & 7.73 & 7.91 & 7.91 & 7.82 & 7.84 & 7.85 & 7.84 & 7.83 & 7.98 & 7.98 & 7.97 & 7.87 & 7.97 & 7.79 & 7.88 \\
|
||||
263 & Hydrogen sulfide & 1 & 13 & $^1A_2$ & 1 & R & n3p & 94.6 & & 6.18 & exFCI/AVTZ & Y & & 6.38 & 6.35 & 6.00 & 6.23 & 6.25 & 6.22 & 6.25 & 6.23 & 6.19 & 6.18 & 6.30 & 6.28 & 6.31 & 6.20 & 6.37 & 6.05 & 6.21 \\
|
||||
264 & & 1 & 13 & $^1B_1$ & 1 & R & n3p & 94.3 & 0.063 & 6.24 & exFCI/AVTZ & Y & & 6.33 & 6.30 & 6.14 & 6.31 & 6.29 & 6.27 & 6.29 & 6.28 & 6.24 & 6.24 & 6.39 & 6.37 & 6.35 & 6.30 & 6.34 & 6.18 & 6.26 \\
|
||||
265 & & 1 & 13 & $^3A_2$ & 3 & R & n3p & 98.7 & & 5.81 & exFCI/AVTZ & Y & & 5.94 & 5.91 & 5.61 & 5.96 & 5.85 & & & & 5.82 & 5.81 & 5.93 & 5.93 & 5.92 & 5.85 & 5.91 & 5.67 & 5.79 \\
|
||||
266 & & 1 & 13 & $^3B_1$ & 3 & R & n3p & 98.4 & & 5.88 & exFCI/AVTZ & Y & & 5.99 & 5.94 & 5.75 & 5.98 & 5.92 & & & & 5.88 & 5.88 & 6.05 & 6.03 & 6.00 & 5.97 & 5.96 & 5.81 & 5.89 \\
|
||||
267 & Imidazole & 5 & 56 & $^1A^{\prime\prime}$ & 1 & R & p3s & 93.0 & 0.001 & 5.71 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.81 & 5.69 & 6.00 & 5.91 & 5.81 & 5.73 & 5.73 & 5.72 & 5.71 & & 5.95 & 5.90 & 5.83 & 5.84 & 5.75 & 5.61 & 5.68 \\
|
||||
268 & & 5 & 56 & $^1A^\prime$ & 1 & V & ppi & 89.6 & 0.124 & 6.41 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.73 & 6.51 & 6.80 & 6.76 & 6.59 & 6.50 & 6.47 & 6.46 & 6.41 & & 6.56 & 6.55 & 6.53 & 6.37 & 6.50 & 6.31 & 6.41 \\
|
||||
269 & & 5 & 56 & $^1A^{\prime\prime}$ & 1 & V & npi & 93.6 & 0.028 & 6.50 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.52 & 6.47 & 6.76 & 6.66 & 6.58 & 6.52 & 6.53 & 6.51 & 6.50 & & 6.67 & 6.63 & 6.58 & 6.56 & 6.51 & 6.39 & 6.45 \\
|
||||
270 & & 5 & 56 & $^1A^\prime$ & 1 & R & p3p & 88.9 & 0.035 & 6.83 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & & 6.41 & & 6.92 & 7.02 & 6.93 & 6.93 & 6.91 & 6.87 & & & & & & & & \\
|
||||
271 & & 5 & 56 & $^3A^\prime$ & 3 & V & ppi & 98.3 & & 4.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.04 & 4.94 & 4.92 & 4.66 & 4.68 & & & & 4.75 & & 4.90 & 4.91 & 4.92 & 4.77 & 4.92 & 4.47 & 4.70 \\
|
||||
272 & & 5 & 56 & $^3A^{\prime\prime}$ & 3 & R & p3s & 97.6 & & 5.66 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.66 & 5.96 & 5.87 & 5.77 & & & & 5.67 & & 5.93 & 5.89 & 5.81 & 5.82 & 5.72 & 5.57 & 5.65 \\
|
||||
273 & & 5 & 56 & $^3A^\prime$ & 3 & V & ppi & 97.9 & & 5.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.06 & 5.94 & 5.99 & 5.60 & 5.77 & & & & 5.74 & & 5.82 & 5.83 & 5.88 & 5.68 & 5.93 & 5.49 & 5.71 \\
|
||||
274 & & 5 & 56 & $^3A^{\prime\prime}$ & 3 & V & npi & 97.3 & & 6.31 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.47 & 6.36 & 6.53 & 6.28 & 6.40 & & & & 6.33 & & 6.54 & 6.57 & 6.50 & 6.35 & 6.31 & 6.26 & 6.29 \\
|
||||
275 & Isobutene & 4 & 4 & $^1B_1$ & 1 & R & p3s & 94.1 & 0.006 & 6.46 & CCSDT/AVTZ & Y & & 6.46 & 6.37 & 6.56 & 6.59 & 6.54 & 6.46 & 6.46 & 6.47 & 6.45 & & 6.73 & 6.69 & 6.58 & 6.62 & 6.43 & 6.33 & 6.38 \\
|
||||
276 & & 4 & 4 & $^1A_1$ & 1 & R & p3p & 94.2 & 0.228 & 7.01 & CCSDT/AVTZ & Y & & 7.01 & 6.95 & 7.06 & 7.11 & 7.09 & 7.00 & 7.00 & 7.01 & 7.00 & & 7.19 & 7.18 & 7.11 & 7.07 & 6.97 & 6.82 & 6.90 \\
|
||||
277 & & 4 & 4 & $^3A_1$ & 3 & V & ppi & 98.9 & & 4.53 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.68 & 4.62 & 4.52 & 4.22 & 4.48 & & & & 4.53 & & 4.64 & 4.64 & 4.63 & 4.55 & 4.62 & 4.30 & 4.46 \\
|
||||
278 & Ketene & 3 & 13 & $^1A_2$ & 1 & V & ppi & 91.0 & & 3.85 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 4.18 & 4.17 & 4.05 & 3.84 & 3.97 & 3.91 & 3.92 & 3.90 & 3.88 & 3.87 & 4.09 & 4.14 & 4.15 & 3.91 & 4.11 & 3.67 & 3.89 \\
|
||||
279 & & 3 & 13 & $^1B_1$ & 1 & R & n3s & 93.9 & 0.035 & 6.01 & exFCI/AVTZ & Y & & 6.09 & 5.94 & 6.21 & 6.08 & 6.09 & 5.98 & 5.99 & 5.99 & 5.96 & 5.99 & 6.25 & 6.16 & 5.09 & 6.13 & 6.03 & 5.87 & 5.95 \\
|
||||
280 & & 3 & 13 & $^1A_1$ & 1 & V & ppi & 92.4 & 0.154 & 7.25 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.36 & 7.26 & 7.44 & & 7.36 & 7.26 & 7.26 & 7.27 & 7.23 & 7.25 & 7.37 & 7.37 & 7.33 & 7.21 & 7.26 & 7.15 & 7.21 \\
|
||||
281 & & 3 & 13 & $^1A_2$ & 1 & R & p3p & 94.4 & & 7.18 & exFCI/AVTZ & Y & & 7.25 & 7.09 & 7.43 & 7.29 & 7.29 & 7.29 & 7.19 & 7.20 & 7.16 & 7.20 & 7.44 & 7.33 & 7.25 & 7.32 & 7.18 & 7.07 & 7.13 \\
|
||||
282 & & 3 & 13 & $^3A_2$ & 3 & V & npi & 91.0 & & 3.77 & exFCI/AVTZ & Y & & 4.00 & 3.98 & 3.90 & 3.82 & 3.83 & & & & 3.78 & 3.78 & 3.99 & 4.03 & 4.01 & 3.82 & 3.92 & 3.56 & 3.74 \\
|
||||
283 & & 3 & 13 & $^3A_1$ & 3 & V & ppi & 98.6 & & 5.61 & exFCI/AVTZ & Y & & 5.79 & 5.72 & 5.66 & 5.53 & 5.55 & & & & 5.61 & 5.60 & 5.71 & 5.73 & 5.73 & 5.58 & 5.67 & 5.39 & 5.53 \\
|
||||
284 & & 3 & 13 & $^3B_1$ & 3 & R & n3p & 98.1 & & 5.79 & exFCI/AVTZ & Y & & 5.94 & 5.77 & 6.00 & 5.91 & 5.89 & & & & 5.76 & 5.80 & 6.11 & 6.02 & 5.94 & 6.00 & 5.85 & 5.67 & 5.76 \\
|
||||
285 & & 3 & 13 & $^3A_2$ & 3 & R & p3p & 94.4 & & 7.12 & exFCI/AVTZ & Y & & 7.24 & 7.06 & 7.39 & 7.32 & 7.25 & & & & 7.12 & 7.17 & 7.42 & 7.32 & 7.22 & 7.31 & 7.15 & 7.03 & 7.09 \\
|
||||
286 & & 3 & 13 & $^1A^{\prime\prime}$ [F] & 1 & V & ppi & 87.9 & 0.000 & 1.00 & exFCI/AVTZ & Y & & 1.28 & 1.26 & 1.22 & 1.03 & 1.13 & 1.06 & 1.06 & 1.03 & 1.00 & 1.00 & 1.23 & 1.31 & 1.30 & 1.04 & 1.19 & 0.67 & 0.93 \\
|
||||
287 & 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 & 3.90 & 3.89 & 3.87 & 3.78 & & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & 3.81 \\
|
||||
288 & & 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 & 4.65 & 4.64 & 4.60 & 4.51 & & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & 4.55 \\
|
||||
289 & & 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 & 4.94 & 4.95 & 4.86 & & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & 4.85 \\
|
||||
290 & & 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 & 6.27 & 6.25 & 6.26 & 6.18 & & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & 6.16 \\
|
||||
291 & & 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 & 7.28 & 7.31 & 7.19 & & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & 7.26 \\
|
||||
292 & & 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 \\
|
||||
293 & & 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 \\
|
||||
294 & & 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 \\
|
||||
295 & & 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 \\
|
||||
296 & Methanimine & 2 & 13 & $^1A^{\prime\prime}$ & 1 & V & npi & 90.7 & 0.003 & 5.23 & exFCI/AVTZ & Y & & 5.38 & 5.32 & 5.15 & 5.20 & 5.28 & 5.21 & 5.20 & 5.22 & 5.20 & 5.19 & 5.45 & 5.48 & 5.43 & 5.28 & 5.29 & 5.05 & 5.17 \\
|
||||
297 & & 2 & 13 & $^3A^{\prime\prime}$ & 3 & V & npi & 98.1 & & 4.65 & exFCI/AVTZ & Y & & 4.71 & 4.65 & 4.52 & 4.62 & 4.63 & & & & 4.61 & 4.61 & 4.87 & 4.90 & 4.81 & 4.72 & 4.61 & 4.44 & 4.53 \\
|
||||
298 & Methylenecyclopropene & 4 & 4 & $^1B_2$ & 1 & V & ppi & 85.4 & 0.011 & 4.28 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 4.72 & 4.51 & 4.54 & 4.76 & 4.58 & 4.36 & 4.35 & 4.38 & 4.31 & 4.31 & 4.79 & 4.86 & 4.74 & 4.61 & 4.46 & 4.18 & 4.32 \\
|
||||
299 & & 4 & 4 & $^1B_1$ & 1 & R & p3s & 93.6 & 0.005 & 5.44 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.43 & 5.35 & 5.54 & 5.45 & 5.48 & 5.44 & 5.44 & 5.45 & 5.44 & 5.44 & 5.60 & 5.59 & 5.51 & 5.50 & 5.38 & 5.26 & 5.32 \\
|
||||
300 & & 4 & 4 & $^1A_2$ & 1 & R & p3p & 93.3 & & 5.96 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.94 & 5.85 & 6.05 & 6.01 & 6.00 & 5.96 & 5.96 & 5.97 & 5.95 & 5.96 & 6.14 & 6.13 & 6.04 & 6.04 & 5.87 & 5.78 & 5.83 \\
|
||||
301 & & 4 & 4 & $^1A_1$ & 1 & V & ppi & 92.8 & 0.224 & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & N & & 6.14 & 6.09 & 6.21 & 6.21 & 6.18 & 6.13 & 6.12 & 6.14 & 6.13 & 6.13 & 6.24 & 6.26 & 6.20 & 6.12 & 6.09 & 5.91 & 6.00 \\
|
||||
302 & & 4 & 4 & $^3B_2$ & 3 & V & ppi & 97.2 & & 3.49 & CCSDT/AVTZ & Y & & 3.94 & 3.64 & 3.62 & 3.67 & 3.57 & & & & 3.50 & & 3.81 & 3.84 & 3.78 & 3.68 & 3.61 & 3.30 & 3.46 \\
|
||||
303 & & 4 & 4 & $^3A_1$ & 3 & V & ppi & 98.6 & & 4.74 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.86 & 4.81 & 4.75 & 4.78 & 4.69 & & & & 4.74 & & 4.86 & 4.87 & 4.86 & 4.75 & 4.80 & 4.51 & 4.66 \\
|
||||
304 & 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 & 4.38 & 4.39 & 4.34 & 4.30 & & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & 4.33 \\
|
||||
305 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 90.3 & 0.067 & 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 & 4.94 & 4.92 & 4.87 & & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & 4.79 \\
|
||||
306 & & 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 & 5.66 & 5.67 & 5.66 & 5.63 & & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & 5.56 \\
|
||||
307 & & 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 & 6.01 & 5.98 & 5.93 & 5.83 & & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & 5.85 \\
|
||||
308 & & 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 & 6.05 & 6.01 & 5.94 & & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & 5.88 \\
|
||||
309 & & 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 & 6.07 & 6.08 & 6.06 & 6.04 & & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & 5.98 \\
|
||||
310 & & 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 & 6.10 & 6.11 & 6.09 & 6.07 & & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & 5.95 \\
|
||||
311 & & 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 & 6.22 & 6.19 & 6.22 & 6.15 & & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & 6.08 \\
|
||||
312 & & 10 & 710 & $^1B_{1u}$ & 1 & R & p3s & 91.9 & 0.017 & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.36 & 6.37 & 6.35 & 6.32 & & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & 6.26 \\
|
||||
313 & & 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 & 6.46 & 6.44 & 6.46 & 6.39 & & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & 6.35 \\
|
||||
314 & & 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 & 6.53 & 6.54 & 6.54 & 6.46 & & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & 6.46 \\
|
||||
315 & & 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 & 7.34 & 7.30 & 7.09 & 6.87 & & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & & \\
|
||||
316 & & 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 \\
|
||||
317 & & 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 \\
|
||||
318 & & 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 \\
|
||||
319 & & 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 \\
|
||||
320 & & 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 \\
|
||||
321 & & 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 \\
|
||||
322 & & 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 \\
|
||||
323 & & 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 \\
|
||||
324 & Nitrosomethane & 3 & 13 & $^1A^{\prime\prime}$ & 1 & V & npi & 93.0 & 0.000 & 1.96 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 2.03 & 1.98 & 2.01 & 1.80 & 1.98 & 1.96 & 1.96 & 1.96 & 1.96 & 1.95 & 2.04 & 2.12 & 2.07 & 1.83 & 1.88 & 1.72 & 1.80 \\
|
||||
325 & & 3 & 13 & $^1A^\prime$ & 1 & R & n.d. & 90.8 & 0.006 & 6.29 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.89 & 5.84 & 6.49 & 6.51 & 6.43 & 6.32 & 6.33 & 6.38 & 6.31 & 6.30 & 6.48 & 6.45 & 6.25 & 6.29 & 5.86 & 6.48 & 6.17 \\
|
||||
326 & & 3 & 13 & $^3A^{\prime\prime}$ & 3 & V & npi & 98.4 & & 1.16 & exFCI/AVTZ & Y & & 1.18 & 1.12 & 1.14 & 0.99 & 1.11 & & & & 1.14 & 1.13 & 1.28 & 1.36 & 1.28 & 1.11 & 1.03 & 0.84 & 0.94 \\
|
||||
327 & & 3 & 13 & $^3A^\prime$ & 3 & V & ppi & 98.9 & & 5.60 & exFCI/AVTZ & Y & & 5.89 & 5.84 & 5.68 & 5.04 & 5.43 & & & & 5.51 & & 5.58 & 5.64 & 5.71 & 5.46 & 5.75 & 5.04 & 5.40 \\
|
||||
328 & & 3 & 13 & $^1A^{\prime\prime}$ [F] & 1 & V & npi & 92.7 & 0.000 & 1.67 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 1.73 & 1.68 & 1.72 & 1.49 & 1.68 & 1.66 & 1.67 & 1.67 & 1.69 & 1.66 & 1.72 & 1.82 & 1.77 & 1.51 & 1.55 & 1.40 & 1.48 \\
|
||||
329 & Nitroxyl (HNO) & 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 & 1.74 & 1.75 & 1.75 & 1.74 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1.59 \\
|
||||
330 & & 2 & 13 & $^1A^\prime$ & 1 & R & n.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 & 6.25 & 6.29 & 6.26 & 6.25 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & 6.08 \\
|
||||
331 & & 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 & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & 0.69 \\
|
||||
332 & & 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 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & 5.27 \\
|
||||
333 & Octatetraene & 8 & 710 & $^1B_u$ & 1 & V & ppi & 91.5 & 1.557 & 4.78 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.69 & 4.57 & 4.87 & & 4.88 & 4.75 & 4.74 & 4.78 & 4.75 & & 4.80 & 4.85 & 4.76 & 4.62 & 4.52 & 4.52 & 4.52 \\
|
||||
334 & & 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 & 5.53 & 5.50 & 5.24 & 5.04 & & 6.30 & 6.28 & 6.12 & 6.08 & 5.87 & 3.89 & 4.88 \\
|
||||
335 & & 8 & 710 & $^3B_u$ & 3 & V & ppi & 97.5 & & 2.36 & CC3/AVTZ & N & & 2.64 & 2.47 & 2.52 & 2.15 & 2.31 & & & & 2.36 & & 2.65 & 2.65 & 2.59 & 2.52 & 2.49 & 2.06 & 2.28 \\
|
||||
336 & & 8 & 710 & $^3A_g$ & 3 & V & ppi & 98.0 & & 3.73 & CC3/AVTZ & N & & 3.92 & 3.83 & 3.77 & 3.56 & 3.68 & & & & 3.73 & & 3.83 & 3.83 & 3.83 & 3.71 & 3.81 & 3.42 & 3.62 \\
|
||||
337 & Propynal & 4 & 4 & $^1A^{\prime\prime}$ & 1 & V & npi & 89.0 & 0.000 & 3.80 & CCSDT/AVTZ & Y & & 3.95 & 3.96 & 3.95 & 3.82 & 3.94 & 3.86 & 3.86 & 3.85 & 3.82 & & 4.00 & 4.16 & 4.09 & 3.78 & 3.78 & 3.81 & 3.80 \\
|
||||
338 & & 4 & 4 & $^1A^{\prime\prime}$ & 1 & V & ppi & 92.9 & 0.000 & 5.54 & CCSDT/AVTZ & Y & & 5.95 & 5.71 & 5.79 & 5.72 & 5.69 & 5.57 & 5.57 & 5.55 & 5.51 & & 5.93 & 5.93 & 5.86 & 5.77 & 5.73 & 5.20 & 5.47 \\
|
||||
339 & & 4 & 4 & $^3A^{\prime\prime}$ & 3 & V & npi & 97.4 & & 3.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.55 & 3.53 & 3.55 & 3.40 & 3.53 & & & & 3.49 & & 3.68 & 3.81 & 3.72 & 3.48 & 3.38 & 3.45 & 3.42 \\
|
||||
340 & & 4 & 4 & $^3A^\prime$ & 3 & V & ppi & 98.3 & & 4.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.81 & 4.71 & 4.65 & 4.38 & 4.40 & & & & 4.43 & & 4.63 & 4.66 & 4.68 & 4.51 & 4.67 & 4.10 & 4.39 \\
|
||||
341 & Pyrazine & 6 & 56 & $^1B_{3u}$ & 1 & V & npi & 90.1 & 0.006 & 4.15 & CCSDT/AVTZ & Y & & 4.37 & 4.14 & 4.58 & 4.10 & 4.32 & 4.21 & 4.21 & 4.20 & 4.14 & & 4.46 & 4.44 & 4.34 & 4.24 & 4.17 & 4.13 & 4.15 \\
|
||||
342 & & 6 & 56 & $^1A_u$ & 1 & V & npi & 88.6 & & 4.98 & CCSDT/AVTZ & Y & & 4.91 & 4.86 & 5.40 & 5.04 & 5.23 & 5.04 & 5.04 & 5.06 & 4.97 & & 5.31 & 5.28 & 5.14 & 5.07 & 4.88 & 5.21 & 5.05 \\
|
||||
343 & & 6 & 56 & $^1B_{2u}$ & 1 & V & ppi & 86.9 & 0.078 & 5.02 & CCSDT/AVTZ & Y & & 5.26 & 5.14 & 5.50 & 4.83 & 5.15 & 5.09 & 5.09 & 5.06 & 5.03 & & 4.95 & 4.93 & 5.00 & 4.71 & 5.17 & 4.88 & 5.03 \\
|
||||
344 & & 6 & 56 & $^1B_{2g}$ & 1 & V & npi & 85.6 & & 5.71 & CCSDT/AVTZ & Y & & 6.22 & 5.86 & 6.23 & 5.71 & 6.00 & 5.85 & 5.84 & 5.80 & 5.71 & & 6.11 & 6.10 & 6.02 & 5.89 & 5.87 & 5.67 & 5.77 \\
|
||||
345 & & 6 & 56 & $^1A_g$ & 1 & R & n3s & 91.1 & & 6.65 & CCSDT/AVTZ & Y & & 6.20 & 6.20 & 7.04 & 6.86 & 6.83 & 6.70 & 6.71 & 6.74 & 6.66 & & 6.99 & 6.89 & 6.66 & 6.82 & 6.30 & 6.96 & 6.63 \\
|
||||
346 & & 6 & 56 & $^1B_{1g}$ & 1 & V & npi & 84.2 & & 6.74 & CCSDT/AVTZ & Y & & 7.31 & 6.67 & 7.30 & 7.33 & 7.14 & 6.85 & 6.85 & 6.87 & 6.73 & & 7.11 & 7.09 & 6.95 & 6.84 & 6.67 & 7.00 & 6.84 \\
|
||||
347 & & 6 & 56 & $^1B_{1u}$ & 1 & V & ppi & 92.8 & 0.063 & 6.88 & CCSDT/AVTZ & Y & & 7.13 & 6.89 & 7.14 & & 6.96 & 6.91 & 6.90 & 6.88 & 6.86 & & 6.78 & 6.81 & 6.85 & 6.60 & 6.88 & 6.66 & 6.77 \\
|
||||
348 & & 6 & 56 & $^1B_{1g}$ & 1 & R & p3s & 93.8 & & 7.21 & CCSDT/AVTZ & Y & & 7.31 & 7.21 & 7.50 & & 7.26 & 7.22 & 7.22 & 7.21 & 7.20 & & 7.33 & 7.27 & 7.25 & 7.22 & 7.27 & 7.18 & 7.23 \\
|
||||
349 & & 6 & 56 & $^1B_{2u}$ & 1 & R & n3p & 90.8 & 0.037 & 7.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.30 & 6.74 & 7.66 & 7.49 & 7.44 & 7.31 & 7.31 & 7.35 & 7.25 & & 7.58 & 7.47 & 7.22 & 7.40 & & & \\
|
||||
350 & & 6 & 56 & $^1B_{1u}$ & 1 & R & n3p & 91.4 & 0.128 & 7.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.19 & 7.03 & & & 7.60 & 7.50 & 7.50 & 7.52 & 7.45 & & & & & & & & \\
|
||||
351 & & 6 & 56 & $^1B_{1u}$ & 1 & V & ppi & 90.5 & 0.285 & 7.98 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 7.85 & & & & 8.20 & 8.00 & 7.98 & 8.02 & 7.94 & & & & & & & & \\
|
||||
352 & & 6 & 56 & $^3B_{3u}$ & 3 & V & npi & 97.3 & & 3.59 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.84 & 3.60 & 3.94 & 3.48 & 3.70 & & & & 3.59 & & 3.95 & 3.93 & 3.82 & 3.75 & 3.62 & 3.52 & 3.57 \\
|
||||
353 & & 6 & 56 & $^3B_{1u}$ & 3 & V & ppi & 98.5 & & 4.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.76 & 4.60 & 4.60 & 3.93 & 4.19 & & & & 4.39 & & 4.53 & 4.53 & 4.55 & 4.41 & 4.57 & 4.05 & 4.31 \\
|
||||
354 & & 6 & 56 & $^3B_{2u}$ & 3 & V & ppi & 97.6 & & 4.39 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.67 & 4.57 & 4.72 & 4.32 & 4.40 & & & & 4.40 & & 4.53 & 4.52 & 4.54 & 4.35 & 4.59 & 4.10 & 4.35 \\
|
||||
355 & & 6 & 56 & $^3A_u$ & 3 & V & npi & 96.1 & & 4.93 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.93 & 4.82 & 5.34 & 4.97 & 5.16 & & & & 4.93 & & 5.31 & 5.28 & 5.12 & 5.08 & 4.84 & 5.15 & 5.00 \\
|
||||
356 & & 6 & 56 & $^3B_{2g}$ & 3 & V & npi & 97.0 & & 5.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.41 & 5.17 & 5.39 & 4.89 & 5.21 & & & & 5.08 & & 5.42 & 5.43 & 5.34 & 5.24 & & & \\
|
||||
357 & & 6 & 56 & $^3B_{1u}$ & 3 & V & ppi & 97.0 & & 5.28 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.59 & 5.59 & 5.70 & 5.21 & 5.35 & & & & 5.29 & & 5.43 & 5.43 & 5.48 & 5.25 & & & \\
|
||||
358 & Pyridazine & 6 & 56 & $^1B_1$ & 1 & V & npi & 89.0 & 0.005 & 3.83 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.12 & 3.78 & 4.28 & 3.76 & 4.03 & 3.90 & 3.91 & 3.89 & 3.83 & & 4.14 & 4.12 & 4.01 & 3.90 & 3.79 & 3.86 & 3.83 \\
|
||||
359 & & 6 & 56 & $^1A_2$ & 1 & V & npi & 86.9 & & 4.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.84 & 4.26 & 4.85 & 4.44 & 4.65 & 4.46 & 4.46 & 4.47 & 4.37 & & 4.71 & 4.68 & 4.54 & 4.46 & 4.27 & 4.60 & 4.44 \\
|
||||
360 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 85.8 & 0.016 & 5.26 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.51 & 5.43 & 5.77 & & 5.43 & 5.36 & 5.36 & 5.32 & 5.29 & & 5.21 & 5.20 & 5.27 & 4.96 & 5.44 & 5.18 & 5.31 \\
|
||||
361 & & 6 & 56 & $^1A_2$ & 1 & V & npi & 86.2 & & 5.72 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.62 & 5.79 & 6.27 & 5.76 & 6.01 & 5.85 & 5.84 & 5.82 & 5.74 & & 6.17 & 6.15 & 6.03 & 5.93 & 5.81 & 5.74 & 5.78 \\
|
||||
362 & & 6 & 56 & $^1B_2$ & 1 & R & n3s & 88.5 & 0.001 & 6.17 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.83 & 5.59 & 6.65 & 6.45 & 6.42 & 6.26 & 6.27 & 6.31 & 6.17 & & 6.50 & 6.41 & 6.14 & 6.31 & 5.69 & 6.67 & 6.18 \\
|
||||
363 & & 6 & 56 & $^1B_1$ & 1 & V & npi & 87.0 & 0.004 & 6.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.39 & 6.33 & 6.85 & 6.47 & 6.67 & 6.46 & 6.46 & 6.47 & 6.37 & & 6.74 & 6.72 & 6.59 & 6.50 & 6.35 & 6.62 & 6.49 \\
|
||||
364 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 90.6 & 0.010 & 6.75 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & & 6.86 & 7.10 & & 6.88 & 6.84 & 6.81 & 6.77 & 6.74 & & 6.69 & 6.71 & 6.73 & 6.50 & 6.85 & & \\
|
||||
365 & & 6 & 56 & $^3B_1$ & 3 & V & npi & 97.1 & & 3.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.50 & 3.18 & 3.53 & 3.06 & 3.30 & & & & 3.19 & & 3.54 & 3.53 & 3.41 & 3.33 & 3.19 & 3.12 & 3.16 \\
|
||||
366 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 96.1 & & 4.11 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.64 & 4.01 & 4.49 & 4.13 & 4.31 & & & & 4.11 & & 4.46 & 4.44 & 4.30 & 4.23 & 4.02 & 4.22 & 4.12 \\
|
||||
367 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 98.5 & & 4.34 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.75 & 4.61 & 4.62 & 3.89 & 4.17 & & & & 4.38 & & 4.51 & 4.51 & 4.55 & 4.39 & 4.60 & 4.07 & 4.34 \\
|
||||
368 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 97.3 & & 4.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.18 & 5.07 & 5.19 & 4.78 & 4.86 & & & & 4.83 & & 4.95 & 4.96 & 5.00 & 4.78 & 5.06 & 4.46 & 4.76 \\
|
||||
369 & Pyridine & 6 & 56 & $^1B_1$ & 1 & V & npi & 88.4 & 0.004 & 4.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.22 & 4.99 & 5.36 & 4.94 & 5.17 & 5.04 & 5.04 & 5.03 & 4.96 & & 5.31 & 5.30 & 5.20 & 5.09 & 4.98 & 4.99 & 4.99 \\
|
||||
370 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 86.5 & 0.028 & 5.14 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.40 & 5.32 & 5.57 & 5.03 & 5.29 & 5.23 & 5.23 & 5.20 & 5.17 & & 5.10 & 5.09 & 5.17 & 4.87 & 5.33 & 5.08 & 5.21 \\
|
||||
371 & & 6 & 56 & $^1A_2$ & 1 & V & npi & 87.9 & & 5.40 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.33 & 5.28 & 5.77 & 5.45 & 5.64 & 5.46 & 5.46 & 5.48 & 5.40 & & 5.65 & 5.65 & 5.53 & 5.40 & 5.27 & 5.70 & 5.49 \\
|
||||
372 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 92.1 & 0.010 & 6.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.84 & 6.24 & 6.87 & 6.98 & 6.96 & 6.73 & 6.67 & 6.65 & 6.63 & & 6.54 & 6.57 & 6.61 & 6.36 & 6.31 & 7.17 & 6.74 \\
|
||||
373 & & 6 & 56 & $^1A_1$ & 1 & R & n3s & 89.7 & 0.011 & 6.76 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.38 & 6.68 & 7.13 & & 6.71 & 6.77 & 6.83 & 6.86 & 6.76 & & 7.04 & 6.96 & 6.73 & 6.85 & 6.65 & 6.39 & 6.52 \\
|
||||
374 & & 6 & 56 & $^1A_2$ & 1 & R & p3s & 93.2 & & 6.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.88 & 6.79 & 7.08 & 6.94 & 6.87 & 6.83 & 6.83 & 6.83 & 6.81 & & 6.92 & 6.87 & 6.84 & 6.80 & 6.83 & 6.65 & 6.74 \\
|
||||
375 & & 6 & 56 & $^1B_1$ & 1 & R & p3p & 93.6 & 0.045 & 7.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.42 & 7.34 & 7.64 & 7.49 & 7.43 & 7.40 & 7.40 & 7.40 & 7.38 & & 7.47 & 7.42 & 7.39 & 7.36 & 7.38 & 7.21 & 7.30 \\
|
||||
376 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 90.5 & 0.291 & 7.39 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.56 & 7.45 & & & 7.59 & 7.46 & 7.44 & 7.47 & 7.39 & & 7.58 & 7.55 & 7.62 & 7.39 & 7.48 & 7.27 & 7.38 \\
|
||||
377 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 90.0 & 0.319 & 7.40 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 7.56 & 7.37 & & & 7.55 & 7.43 & 7.40 & 7.42 & 7.38 & & 7.49 & 7.48 & 7.45 & 7.31 & 7.37 & & \\
|
||||
378 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.5 & & 4.30 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.53 & 4.53 & 3.93 & 4.15 & & & & 4.33 & & 4.49 & 4.49 & 4.50 & 4.38 & 4.53 & 4.06 & 4.30 \\
|
||||
379 & & 6 & 56 & $^3B_1$ & 3 & V & npi & 97.0 & & 4.46 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.72 & 4.48 & 4.76 & 4.41 & 4.59 & & & & 4.46 & & 4.82 & 4.82 & 4.71 & 4.63 & 4.47 & 4.43 & 4.45 \\
|
||||
380 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.3 & & 4.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.08 & 4.98 & 5.08 & 4.78 & 4.83 & & & & 4.79 & & 4.93 & 4.94 & 4.95 & 4.76 & 4.98 & 4.49 & 4.74 \\
|
||||
381 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 97.1 & & 5.04 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.33 & 5.29 & 5.37 & 5.03 & 5.11 & & & & 5.05 & & 5.17 & 5.18 & 5.22 & 5.01 & 5.28 & 4.75 & 5.02 \\
|
||||
382 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 95.8 & & 5.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.36 & 5.24 & 5.71 & 5.39 & 5.58 & & & & 5.35 & & 5.65 & 5.65 & 5.51 & 5.42 & 5.23 & 5.62 & 5.43 \\
|
||||
383 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.7 & & 6.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.40 & 6.39 & 6.43 & 6.25 & 6.26 & & & & 6.25 & & 6.43 & 6.47 & 6.44 & 6.28 & 6.35 & 5.98 & 6.17 \\
|
||||
384 & Pyrimidine & 6 & 56 & $^1B_1$ & 1 & V & npi & 88.6 & 0.005 & 4.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.57 & 4.41 & 4.85 & 4.36 & 4.66 & 4.51 & 4.51 & 4.51 & 4.44 & & 4.74 & 4.75 & 4.64 & 4.50 & 4.37 & 4.54 & 4.46 \\
|
||||
385 & & 6 & 56 & $^1A_2$ & 1 & V & npi & 88.5 & & 4.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.97 & 4.77 & 5.21 & 4.81 & 5.07 & 4.92 & 4.92 & 4.94 & 4.86 & & 5.08 & 5.10 & 4.99 & 4.83 & 4.73 & 5.06 & 4.90 \\
|
||||
386 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 86.3 & 0.028 & 5.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.58 & 5.54 & 5.81 & 5.15 & 5.53 & 5.46 & 5.47 & 5.44 & 5.41 & & 5.29 & 5.20 & 5.38 & 5.05 & 5.52 & 5.33 & 5.43 \\
|
||||
387 & & 6 & 56 & $^1A_2$ & 1 & V & npi & 86.7 & & 5.92 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.06 & 5.96 & 6.35 & 5.91 & 6.20 & 6.03 & 6.03 & 6.02 & 5.93 & & 6.29 & 6.30 & 6.19 & 6.05 & 5.93 & 6.08 & 6.01 \\
|
||||
388 & & 6 & 56 & $^1B_1$ & 1 & V & npi & 86.7 & 0.005 & 6.26 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.22 & 6.25 & 6.65 & 6.26 & 6.54 & 6.34 & 6.34 & 6.36 & 6.26 & & 6.56 & 6.58 & 6.47 & 6.32 & 6.22 & 6.52 & 6.37 \\
|
||||
389 & & 6 & 56 & $^1B_2$ & 1 & R & n3s & 90.3 & 0.005 & 6.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.23 & 6.20 & 7.05 & 6.90 & 6.88 & 6.77 & 6.77 & 6.81 & 6.72 & & 6.96 & 6.90 & 6.67 & 6.77 & 6.25 & 7.11 & 6.68 \\
|
||||
390 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 91.5 & 0.036 & 6.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.07 & 6.84 & 7.13 & & 6.97 & 6.93 & 6.91 & 6.89 & 6.87 & & 6.81 & 6.87 & 6.89 & 6.63 & 6.83 & 6.52 & 6.68 \\
|
||||
391 & & 6 & 56 & $^3B_1$ & 3 & V & npi & 96.8 & & 4.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.31 & 4.07 & 4.44 & 4.02 & 4.25 & & & & 4.10 & & 4.45 & 4.45 & 4.32 & 4.23 & 4.05 & 4.12 & 4.09 \\
|
||||
392 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.3 & & 4.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.91 & 4.77 & 4.79 & 4.11 & 4.39 & & & & 4.55 & & 4.76 & 4.75 & 4.75 & 4.64 & 4.76 & 4.23 & 4.50 \\
|
||||
393 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 96.5 & & 4.66 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 4.60 & 4.98 & 4.63 & 4.83 & & & & 4.66 & & 4.97 & 4.98 & 4.86 & 4.75 & 4.58 & 4.73 & 4.66 \\
|
||||
394 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.4 & & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.23 & 5.17 & 5.24 & 4.88 & 4.99 & & & & 4.96 & & 5.08 & 5.10 & 5.13 & 4.92 & 5.14 & 4.63 & 4.89 \\
|
||||
395 & Pyrrole & 5 & 56 & $^1A_2$ & 1 & R & p3s & 92.9 & & 5.24 & CCSDT/AVTZ & Y & & 5.34 & 5.23 & 5.54 & 5.36 & 5.34 & 5.27 & 5.28 & 5.26 & 5.24 & & 5.49 & 5.43 & 5.36 & 5.37 & 5.30 & 5.14 & 5.22 \\
|
||||
396 & & 5 & 56 & $^1B_1$ & 1 & R & p3p & 92.4 & 0.015 & 6.00 & CCSDT/AVTZ & Y & & 6.04 & 5.91 & 6.23 & 6.08 & 6.04 & 6.00 & 6.01 & 6.00 & 5.98 & & 6.10 & 6.06 & 6.01 & 5.98 & 5.94 & 5.89 & 5.92 \\
|
||||
397 & & 5 & 56 & $^1A_2$ & 1 & R & p3p & 93.0 & & 6.00 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.04 & 5.96 & 6.29 & 6.15 & 6.09 & 6.03 & 6.04 & 6.03 & 6.01 & & 6.18 & 6.13 & 6.07 & 6.07 & 6.03 & 5.91 & 5.97 \\
|
||||
398 & & 5 & 56 & $^1B_2$ & 1 & V & ppi & 92.5 & 0.164 & 6.26 & CCSDT/AVTZ & Y & & 6.62 & 6.30 & 6.56 & 6.44 & 6.35 & 6.29 & 6.28 & 6.27 & 6.25 & & 6.41 & 6.37 & 6.34 & 6.28 & 6.35 & 6.11 & 6.23 \\
|
||||
399 & & 5 & 56 & $^1A_1$ & 1 & V & ppi & 86.3 & 0.001 & 6.30 & CCSDT/AVTZ & Y & & 6.64 & 6.47 & 6.70 & & 6.51 & 6.39 & 6.39 & 6.36 & 6.32 & & 6.41 & 6.40 & 6.42 & 6.19 & 6.47 & 6.29 & 6.38 \\
|
||||
400 & & 5 & 56 & $^1B_2$ & 1 & R & p3p & 92.6 & 0.003 & 6.83 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.00 & 6.89 & 7.10 & & 6.93 & 6.85 & 6.85 & 6.85 & 6.83 & & 6.93 & 6.91 & 6.90 & 6.79 & 6.91 & 6.69 & 6.80 \\
|
||||
401 & & 5 & 56 & $^3B_2$ & 3 & V & ppi & 98.3 & & 4.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.81 & 4.72 & 4.70 & 4.15 & 4.45 & & & & 4.53 & & 4.67 & 4.68 & 4.69 & 4.55 & 4.71 & 4.26 & 4.49 \\
|
||||
402 & & 5 & 56 & $^3A_2$ & 3 & R & p3s & 97.6 & & 5.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.33 & 5.20 & 5.51 & 5.41 & 5.30 & & & & 5.21 & & 5.47 & 5.41 & 5.34 & 5.36 & 5.27 & 5.11 & 5.19 \\
|
||||
403 & & 5 & 56 & $^3A_1$ & 3 & V & ppi & 97.8 & & 5.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.70 & 5.66 & 5.64 & 5.12 & 5.49 & & & & 5.46 & & 5.50 & 5.51 & 5.56 & 5.36 & 5.62 & 5.23 & 5.43 \\
|
||||
404 & & 5 & 56 & $^3B_1$ & 3 & R & p3p & 97.4 & & 5.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.01 & 5.86 & 6.16 & 6.06 & 5.97 & & & & 5.92 & & 6.07 & 6.02 & 5.97 & 5.94 & 5.89 & 5.84 & 5.87 \\
|
||||
405 & SiCl2 & 3 & 13 & $^1B_1$ & 1 & V & spi & 92.1 & 0.031 & 3.91 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 3.99 & 3.99 & 3.70 & 3.80 & 3.96 & 3.90 & 3.89 & 3.91 & 3.90 & 3.88 & 4.01 & 4.04 & 4.02 & 3.89 & 3.95 & 3.76 & 3.86 \\
|
||||
406 & & 3 & 13 & $^3B_1$ & 3 & V & spi & 98.7 & & 2.48 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 2.40 & 2.39 & 2.18 & & 2.45 & & & & 2.48 & 2.57 & 2.51 & 2.52 & 2.48 & 2.44 & 2.35 & 2.31 & 2.33 \\
|
||||
407 & Silylidene & 2 & 13 & $^1A_2$ & 1 & R & n.d. & 92.3 & & 2.11 & exFCI/AVTZ & Y & & 2.39 & 2.37 & 2.09 & 2.21 & 2.29 & 2.15 & 2.16 & 2.17 & 2.15 & 2.13 & 2.35 & 2.35 & 2.35 & 2.24 & 2.37 & 1.87 & 2.12 \\
|
||||
408 & & 2 & 13 & $^1B_2$ & 1 & R & n.d. & 88.0 & 0.033 & 3.78 & exFCI/AVTZ & Y & & 3.91 & 3.85 & 3.66 & 3.81 & 3.88 & 3.79 & 3.79 & 3.80 & 3.78 & 3.78 & 3.98 & 3.94 & 3.91 & 3.87 & 3.88 & 3.40 & 3.64 \\
|
||||
409 & Streptocyanine-1 & 3 & 13 & $^1B_2$ & 1 & V & ppi & 88.7 & 0.347 & 7.13 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 6.99 & 7.20 & 7.12 & 6.76 & 7.24 & 7.13 & 7.12 & 7.16 & 7.13 & 7.11 & 7.03 & 7.20 & 7.20 & 6.81 & 7.00 & 7.16 & 7.08 \\
|
||||
410 & & 3 & 13 & $^3B_2$ & 3 & V & ppi & 98.3 & & 5.52 & exFCI/AVTZ & Y & & 5.61 & 5.60 & 5.48 & 5.40 & 5.45 & & & & 5.48 & 5.47 & 5.70 & 5.73 & 5.69 & 5.54 & 5.55 & 5.33 & 5.44 \\
|
||||
411 & Streptocyanine-3 & 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 & 4.84 & 4.82 & 4.85 & 4.82 & & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & 4.74 \\
|
||||
412 & & 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 \\
|
||||
413 & Streptocyanine-5 & 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 & 3.68 & 3.69 & 3.66 & & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & 3.54 \\
|
||||
414 & & 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 \\
|
||||
415 & Tetrazine & 6 & 56 & $^1B_{3u}$ & 1 & V & npi & 89.8 & 0.006 & 2.47 & CCSDT/AVTZ & Y & & 2.67 & 2.38 & 3.01 & 2.36 & 2.64 & 2.54 & 2.54 & 2.52 & 2.46 & & 2.75 & 2.71 & 2.60 & 2.50 & 2.42 & 2.42 & 2.42 \\
|
||||
416 & & 6 & 56 & $^1A_u$ & 1 & V & npi & 87.9 & & 3.69 & CCSDT/AVTZ & Y & & 3.93 & 3.53 & 4.22 & 3.73 & 3.96 & 3.76 & 3.77 & 3.78 & 3.67 & & 4.06 & 4.01 & 3.84 & 3.80 & 3.58 & 3.87 & 3.73 \\
|
||||
417 & & 6 & 56 & $^1B_{1g}$ & 1 & V & npi & 83.1 & & 4.93 & CCSDT/AVTZ & Y & & 5.58 & 5.02 & 5.56 & 4.90 & 5.26 & 5.11 & 5.09 & 5.03 & 4.91 & & 5.31 & 5.28 & 5.20 & 5.05 & 5.04 & 4.97 & 5.01 \\
|
||||
418 & & 6 & 56 & $^1B_{2u}$ & 1 & V & ppi & 85.4 & 0.055 & 5.21 & CCSDT/AVTZ & Y & & 5.40 & 5.31 & 5.83 & 4.92 & 5.37 & 5.30 & 5.31 & 5.26 & 5.23 & & 5.06 & 5.05 & 5.14 & 4.78 & 5.31 & 5.08 & 5.20 \\
|
||||
419 & & 6 & 56 & $^1B_{2g}$ & 1 & V & npi & 81.7 & & 5.45 & CCSDT/AVTZ & Y & & 6.09 & 5.64 & 6.18 & 5.49 & 5.84 & 5.65 & 5.64 & 5.57 & 5.46 & & 5.97 & 5.94 & 5.84 & 5.72 & 5.68 & 5.13 & 5.41 \\
|
||||
420 & & 6 & 56 & $^1A_u$ & 1 & V & npi & 87.7 & & 5.53 & CCSDT/AVTZ & Y & & 5.64 & 5.56 & 6.11 & 5.50 & 5.77 & 5.63 & 5.63 & 5.60 & 5.52 & & 5.94 & 5.91 & 5.79 & 5.69 & 5.59 & 5.49 & 5.54 \\
|
||||
421 & & 6 & 56 & $^1B_{2g}$ & 1 & V & npi & 80.2 & & 6.12 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.08 & 6.18 & 6.87 & & 6.66 & 6.34 & 6.34 & 6.32 & 6.13 & & 6.69 & 6.66 & 6.50 & 6.42 & 6.21 & 6.50 & 6.36 \\
|
||||
422 & & 6 & 56 & $^1B_{1g}$ & 1 & V & npi & 85.1 & & 6.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.39 & 6.95 & 7.55 & & 7.32 & 7.04 & 7.04 & 7.05 & 6.92 & & 7.39 & 7.35 & 7.22 & 7.07 & 6.97 & 6.59 & 6.78 \\
|
||||
423 & & 6 & 56 & $^3B_{3u}$ & 3 & V & npi & 97.1 & & 1.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.13 & 1.81 & 2.31 & 1.70 & 1.96 & & & & 1.85 & & 2.21 & 2.17 & 2.05 & 1.98 & 1.85 & 1.74 & 1.80 \\
|
||||
424 & & 6 & 56 & $^3A_u$ & 3 & V & npi & 96.3 & & 3.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.00 & 3.31 & 3.92 & 3.47 & 3.66 & & & & 3.44 & & 3.85 & 3.81 & 3.64 & 3.62 & 3.35 & 3.54 & 3.45 \\
|
||||
425 & & 6 & 56 & $^3B_{1g}$ & 3 & V & npi & 97.0 & & 4.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.46 & 4.27 & 4.54 & 3.96 & 4.31 & & & & 4.20 & & 4.52 & 4.52 & 4.44 & 4.32 & 4.27 & 4.06 & 4.17 \\
|
||||
426 & & 6 & 56 & $^1B_{1u}$ & 3 & V & ppi & 98.5 & & 4.49 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.96 & 4.81 & 4.85 & 3.90 & 4.27 & & & & 4.54 & & 4.65 & 4.65 & 4.71 & 4.52 & 4.80 & 4.14 & 4.47 \\
|
||||
427 & & 6 & 56 & $^3B_{2u}$ & 3 & V & ppi & 97.5 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.87 & 4.77 & 4.96 & 4.43 & 4.53 & & & & 4.52 & & 4.65 & 4.65 & 4.69 & 4.46 & 4.76 & 4.06 & 4.41 \\
|
||||
428 & & 6 & 56 & $^3B_{2g}$ & 3 & V & npi & 96.4 & & 5.04 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.47 & 5.15 & 5.51 & 4.91 & 5.23 & & & & 5.05 & & 5.49 & 5.47 & 5.37 & 5.28 & 5.16 & 4.86 & 5.01 \\
|
||||
429 & & 6 & 56 & $^3A_u$ & 3 & V & npi & 96.6 & & 5.11 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 5.13 & 5.62 & 5.04 & 5.28 & & & & 5.11 & & 5.56 & 5.53 & 5.40 & 5.33 & 5.16 & 5.07 & 5.12 \\
|
||||
430 & & 6 & 56 & $^3B_{1u}$ & 3 & V & ppi & 96.6 & & 5.42 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 5.70 & 5.94 & 5.43 & 5.52 & & & & 5.42 & & 5.59 & 5.62 & 5.64 & 5.39 & 5.67 & 5.06 & 5.37 \\
|
||||
431 & Thioacetone & 4 & 4 & $^1A_2$ & 1 & V & npi & 88.9 & & 2.53 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 2.55 & 2.63 & 2.41 & 2.47 & 2.63 & 2.55 & 2.55 & 2.57 & 2.55 & 2.53 & 2.56 & 2.70 & 2.68 & 2.38 & 2.47 & 2.50 & 2.49 \\
|
||||
432 & & 4 & 4 & $^1B_2$ & 1 & R & n3s & 91.3 & 0.052 & 5.56 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.59 & 5.50 & 5.53 & 5.72 & 5.67 & 5.57 & 5.57 & 5.61 & 5.55 & 5.54 & 5.80 & 5.85 & 5.74 & 5.69 & 5.47 & 5.65 & 5.56 \\
|
||||
433 & & 4 & 4 & $^1A_1$ & 1 & V & ppi & 90.6 & 0.242 & 5.88 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.01 & 6.09 & 5.78 & & 6.01 & 5.92 & 5.90 & 5.93 & 5.90 & 5.91 & 5.87 & 6.12 & 6.11 & 5.72 & 5.87 & 5.53 & 5.70 \\
|
||||
434 & & 4 & 4 & $^1B_2$ & 1 & R & n3p & 92.4 & 0.028 & 6.51 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.54 & 6.44 & 6.48 & 6.62 & 6.59 & 6.52 & 6.52 & 6.54 & 6.51 & & 6.66 & 6.69 & 6.61 & 6.56 & 6.43 & 6.53 & 6.48 \\
|
||||
435 & & 4 & 4 & $^1A_1$ & 1 & R & n3p & 91.6 & 0.023 & 6.61 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.52 & 6.53 & 6.58 & 6.76 & 6.71 & 6.62 & 6.62 & 6.66 & 6.61 & 6.60 & 6.79 & 6.84 & 6.74 & 6.68 & 6.48 & 6.64 & 6.56 \\
|
||||
436 & & 4 & 4 & $^3A_2$ & 3 & V & npi & 97.4 & & 2.33 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.30 & 2.33 & 2.16 & 2.25 & 2.35 & & & & 2.34 & & 2.37 & 2.49 & 2.44 & 2.22 & 2.20 & 2.26 & 2.23 \\
|
||||
437 & & 4 & 4 & $^3A_1$ & 3 & V & ppi & 98.7 & & 3.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.59 & 3.38 & 3.22 & 3.37 & & & & 3.46 & & 3.50 & 3.55 & 3.57 & 3.39 & 3.52 & 3.17 & 3.35 \\
|
||||
438 & 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 & 2.16 & 2.17 & 2.14 & & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & 2.06 \\
|
||||
439 & & 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 \\
|
||||
440 & Thioformaldehyde & 2 & 13 & $^1A_2$ & 1 & V & npi & 89.3 & & 2.22 & exFCI/AVTZ & Y & & 2.30 & 2.34 & 2.00 & 2.17 & 2.29 & 2.22 & 2.22 & 2.24 & 2.23 & 2.21 & 2.32 & 2.42 & 2.39 & 2.16 & 2.24 & 2.05 & 2.15 \\
|
||||
441 & & 2 & 13 & $^1B_2$ & 1 & R & n3s & 92.3 & 0.012 & 5.96 & exFCI/AVTZ & Y & & 5.87 & 5.82 & 5.80 & 5.92 & 5.97 & 5.91 & 5.90 & 5.94 & 5.91 & 5.89 & 6.06 & 6.09 & 6.00 & 5.95 & 5.80 & 5.94 & 5.87 \\
|
||||
442 & & 2 & 13 & $^1A_1$ & 1 & V & ppi & 90.8 & 0.178 & 6.38 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 6.65 & 6.71 & 6.35 & 6.48 & 6.63 & 6.54 & 6.50 & 6.51 & 6.48 & 6.47 & 6.53 & 6.69 & 6.69 & 6.40 & 6.57 & 5.98 & 6.28 \\
|
||||
443 & & 2 & 13 & $^3A_2$ & 3 & V & npi & 97.7 & & 1.94 & exFCI/AVTZ & Y & & 1.94 & 1.94 & 1.67 & 1.91 & 1.95 & & & & 1.94 & 1.93 & 2.04 & 2.12 & 2.06 & 1.91 & 1.86 & 1.77 & 1.82 \\
|
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444 & & 2 & 13 & $^3A_1$ & 3 & V & ppi & 98.9 & & 3.43 & exFCI/AVTZ & Y & & 3.49 & 3.48 & 3.25 & 3.18 & 3.28 & & & & 3.38 & 3.38 & 3.40 & 3.43 & 3.45 & 3.32 & 3.45 & 3.07 & 3.26 \\
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445 & & 2 & 13 & $^3B_2$ & 3 & R & n3s & 97.6 & & 5.72 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.78 & 5.64 & 5.59 & 5.71 & 5.76 & & & & 5.72 & 5.71 & 5.89 & 5.92 & 5.83 & 5.80 & 5.62 & 5.71 & 5.67 \\
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446 & & 2 & 13 & $^1A_2$ [F] & 1 & V & npi & 87.2 & & 1.95 & exFCI/AVTZ & Y & & 2.00 & 2.09 & 1.73 & 1.92 & 2.05 & 1.97 & 1.97 & 1.98 & 1.97 & 1.98 & 2.01 & 2.17 & 2.14 & 1.85 & 1.92 & 1.80 & 1.86 \\
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447 & Thiophene & 5 & 56 & $^1A_1$ & 1 & V & ppi & 87.6 & 0.070 & 5.64 & CCSDT/AVTZ & Y & & 5.77 & 5.75 & 5.90 & & 5.78 & 5.70 & 5.69 & 5.69 & 5.65 & & 5.72 & 5.73 & 5.73 & 5.52 & 5.72 & 5.61 & 5.67 \\
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448 & & 5 & 56 & $^1B_2$ & 1 & V & ppi & 91.5 & 0.079 & 5.98 & CCSDT/AVTZ & Y & & 6.24 & 6.07 & 6.27 & & 6.12 & 6.00 & 6.00 & 5.99 & 5.96 & & 6.10 & 6.10 & 6.09 & 5.93 & 6.07 & 5.79 & 5.93 \\
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449 & & 5 & 56 & $^1A_2$ & 1 & R & p3s & 92.6 & & 6.14 & CCSDT/AVTZ & Y & & 6.18 & 6.07 & 6.45 & 6.18 & 6.22 & 6.16 & 6.17 & 6.15 & 6.14 & & 6.32 & 6.26 & 6.19 & 6.21 & 6.15 & 6.03 & 6.09 \\
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450 & & 5 & 56 & $^1B_1$ & 1 & R & p3p & 90.1 & 0.010 & 6.14 & CCSDT/AVTZ & Y & & 6.44 & 6.15 & 6.54 & 6.23 & 6.31 & 6.20 & 6.20 & 6.18 & 6.14 & & 6.52 & 6.45 & 6.35 & 6.38 & 6.24 & 6.02 & 6.13 \\
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451 & & 5 & 56 & $^1A_2$ & 1 & R & p3p & 91.8 & & 6.21 & CCSDT/AVTZ & Y & & 6.42 & 6.35 & 6.37 & 6.16 & 6.32 & 6.28 & 6.28 & 6.28 & 6.25 & & 6.40 & 6.39 & 6.38 & 6.27 & 6.35 & 6.14 & 6.25 \\
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452 & & 5 & 56 & $^1B_1$ & 1 & R & p3s & 92.8 & 0.000 & 6.49 & CCSDT/AVTZ & Y & & 6.49 & 6.48 & 6.68 & 6.52 & 6.56 & 6.51 & 6.52 & 6.52 & 6.50 & & 6.66 & 6.62 & 6.57 & 6.54 & 6.51 & 6.43 & 6.47 \\
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453 & & 5 & 56 & $^1B_2$ & 1 & R & p3p & 92.4 & 0.082 & 7.29 & CCSDT/AVTZ & Y & & 7.37 & 7.26 & 7.62 & 7.35 & 7.38 & 7.32 & 7.33 & 7.31 & 7.29 & & 7.47 & 7.40 & 7.35 & 7.36 & 7.34 & 7.18 & 7.26 \\
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454 & & 5 & 56 & $^1A_1$ & 1 & V & ppi & 86.5 & 0.314 & 7.31 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 7.68 & & 7.48 & & 7.57 & 7.50 & 7.46 & 7.42 & 7.35 & & 7.63 & 7.60 & 7.56 & 7.48 & 7.51 & 7.17 & 7.34 \\
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455 & & 5 & 56 & $^3B_2$ & 3 & V & ppi & 98.2 & & 3.97 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.22 & 4.12 & 4.11 & 3.70 & 3.85 & & & & 3.94 & & 4.06 & 4.06 & 4.08 & 3.94 & 4.11 & 3.65 & 3.88 \\
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456 & & 5 & 56 & $^3A_1$ & 3 & V & ppi & 97.7 & & 4.76 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.02 & 4.91 & 4.88 & 4.71 & 4.77 & & & & 4.77 & & 4.85 & 4.87 & 4.89 & 4.70 & 4.86 & 4.56 & 4.71 \\
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457 & & 5 & 56 & $^3B_1$ & 3 & R & p3p & 96.6 & & 5.93 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.28 & 6.00 & 6.36 & 6.16 & 6.12 & & & & 5.95 & & 6.41 & 6.33 & 6.22 & 6.27 & 6.09 & 5.83 & 5.96 \\
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458 & & 5 & 56 & $^3A_2$ & 3 & R & p3s & 97.5 & & 6.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.17 & 6.03 & 6.10 & 6.24 & 6.16 & & & & 6.09 & & 6.30 & 6.23 & 6.16 & 6.18 & 6.11 & 5.97 & 6.04 \\
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459 & Thiopropynal & 4 & 4 & $^1A^{\prime\prime}$ & 1 & V & npi & 87.5 & 0.000 & 2.03 & CCSDT/AVTZ & Y & & 2.14 & 2.20 & 1.95 & 2.06 & 2.15 & 2.07 & 2.07 & 2.08 & 2.05 & & 2.18 & 2.29 & 2.26 & 2.02 & 2.08 & 1.86 & 1.97 \\
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460 & & 4 & 4 & $^3A^{\prime\prime}$ & 3 & V & npi & 97.2 & & 1.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.83 & 1.84 & 1.65 & 1.79 & 1.83 & & & & 1.81 & & 1.94 & 2.03 & 1.97 & 1.79 & 1.74 & 1.63 & 1.69 \\
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461 & Triazine & 6 & 56 & $^1A_1^{\prime\prime}$ & 1 & V & npi & 88.3 & & 4.72 & CCSDT/AVTZ & Y & & 4.59 & 4.64 & 5.04 & 4.62 & 4.92 & 4.77 & 4.77 & 4.80 & 4.73 & & 4.86 & 4.91 & 4.82 & 4.60 & 4.58 & 4.83 & 4.71 \\
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462 & & 6 & 56 & $^1A_2^{\prime\prime}$ & 1 & V & npi & 88.3 & 0.014 & 4.75 & CCSDT/AVTZ & Y & & 4.86 & 4.75 & 5.17 & 4.76 & 4.99 & 4.82 & 4.82 & 4.82 & 4.74 & & 5.03 & 5.14 & 5.01 & 4.89 & 4.69 & 4.99 & 4.84 \\
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463 & & 6 & 56 & $^1E^{\prime\prime}$ & 1 & V & npi & 88.3 & & 4.78 & CCSDT/AVTZ & Y & & 4.84 & 4.72 & 5.15 & 4.74 & 4.99 & 4.84 & 4.84 & 4.86 & 4.78 & & 5.12 & 5.07 & 4.96 & 4.79 & 4.66 & 4.95 & 4.81 \\
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464 & & 6 & 56 & $^1A_2^\prime$ & 1 & V & ppi & 85.7 & & 5.75 & CCSDT/AVTZ & Y & & 5.83 & 5.89 & 6.20 & 5.45 & 5.91 & 5.84 & 5.85 & 5.82 & 5.78 & & 5.62 & 5.64 & 5.72 & 5.36 & 5.83 & 5.78 & 5.81 \\
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465 & & 6 & 56 & $^1A_1^\prime$ & 1 & V & ppi & 90.4 & & 7.24 & CCSDT/AVTZ & Y & & 7.39 & 7.32 & 7.50 & & 7.34 & 7.30 & 7.28 & 7.27 & 7.24 & & 7.21 & 7.31 & 7.32 & 7.01 & 7.18 & 6.78 & 6.98 \\
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466 & & 6 & 56 & $^1E^\prime$ & 1 & R & n3s & 90.9 & 0.016 & 7.32 & CCSDT/AVTZ & Y & & 7.83 & 6.87 & 7.59 & & 7.45 & 7.37 & 7.37 & 7.41 & 7.35 & & 7.51 & 7.48 & 7.28 & 7.33 & 6.89 & 7.68 & 7.29 \\
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467 & & 6 & 56 & $^1E^{\prime\prime}$ & 1 & V & npi & 82.6 & & 7.78 & CCSDT/AVTZ & Y & & & 7.71 & & & 8.13 & 8.04 & 7.96 & 7.91 & 7.79 & & 8.17 & 8.20 & 8.08 & 7.93 & & & \\
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468 & & 6 & 56 & $^1E^\prime$ & 1 & V & ppi & 90.0 & 0.451 & 7.94 & CCSDT/AVTZ & Y & & 7.84 & 7.63 & & & 8.14 & 8.13 & 7.95 & 7.99 & 7.92 & & 7.98 & 8.07 & 7.99 & 7.77 & 7.65 & 7.88 & 7.77 \\
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469 & & 6 & 56 & $^3A_2^{\prime\prime}$ & 3 & V & npi & 96.7 & & 4.33 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.52 & 4.32 & 4.70 & 4.32 & 4.51 & & & & 4.33 & & 4.76 & 4.76 & 4.61 & 4.55 & 4.29 & 4.35 & 4.32 \\
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||||
470 & & 6 & 56 & $^3E^{\prime\prime}$ & 3 & V & npi & 96.6 & & 4.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.71 & 4.46 & 4.84 & 4.47 & 4.67 & & & & 4.51 & & 4.83 & 4.85 & 4.72 & 4.60 & 4.42 & 4.59 & 4.51 \\
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471 & & 6 & 56 & $^3A_1^{\prime\prime}$ & 3 & V & npi & 96.2 & & 4.73 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.65 & 4.65 & 5.04 & 4.43 & 4.91 & & & & 4.75 & & 4.93 & 4.98 & 4.87 & 4.69 & 4.59 & 4.53 & 4.56 \\
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||||
472 & & 6 & 56 & $^3A_1^\prime$ & 3 & V & ppi & 98.2 & & 4.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.27 & 5.12 & 5.19 & 4.69 & 4.74 & & & & 4.88 & & 5.17 & 5.14 & 5.13 & 5.04 & 5.10 & 4.97 & 5.04 \\
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||||
473 & & 6 & 56 & $^3E^\prime$ & 3 & V & ppi & 96.9 & & 5.59 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.91 & 5.88 & 5.98 & 5.61 & 5.70 & & & & 5.61 & & 5.80 & 5.82 & 5.84 & 5.61 & 5.82 & 5.32 & 5.57 \\
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||||
474 & & 6 & 56 & $^3A_2^\prime$ & 3 & V & ppi & 97.6 & & 6.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.71 & 6.76 & 6.75 & 6.60 & 6.59 & & & & 6.63 & & 6.80 & 6.90 & 6.86 & 6.62 & 6.63 & 6.27 & 6.45 \\
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||||
475 & Water & 1 & 13 & $^1B_1$ & 1 & R & n3s & 93.4 & 0.054 & 7.62 & exFCI/AVTZ & Y & & 7.17 & 7.23 & 7.58 & 7.56 & 7.60 & 7.60 & 7.60 & 7.61 & 7.60 & 7.59 & 7.40 & 7.45 & 7.38 & 7.23 & 7.18 & 7.84 & 7.51 \\
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||||
476 & & 1 & 13 & $^1A_2$ & 1 & R & n3p & 93.6 & & 9.41 & exFCI/AVTZ & Y & & 8.92 & 8.89 & 9.35 & 9.37 & 9.36 & 9.38 & 9.38 & 9.38 & 9.38 & 9.37 & 9.12 & 9.17 & 9.08 & 8.95 & 8.84 & 9.63 & 9.24 \\
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||||
477 & & 1 & 13 & $^1A_1$ & 1 & R & n3s & 93.6 & 0.100 & 9.99 & exFCI/AVTZ & Y & & 9.52 & 9.58 & 9.91 & 9.92 & 9.96 & 9.96 & 9.96 & 9.97 & 9.97 & 9.95 & 9.76 & 9.82 & 9.74 & 9.59 & 9.52 & 10.22 & 9.87 \\
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||||
478 & & 1 & 13 & $^3B_1$ & 3 & R & n3s & 98.1 & & 7.25 & exFCI/AVTZ & Y & & 6.92 & 6.91 & 7.18 & 7.24 & 7.20 & & & & 7.23 & 7.22 & 7.10 & 7.15 & 7.07 & 6.95 & 6.86 & 7.41 & 7.14 \\
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||||
479 & & 1 & 13 & $^3A_2$ & 3 & R & n3p & 98.0 & & 9.24 & exFCI/AVTZ & Y & & 8.91 & 8.77 & 9.19 & 9.21 & 9.20 & & & & 9.22 & 9.20 & 9.09 & 9.07 & 8.97 & 8.85 & 8.72 & 9.43 & 9.08 \\
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||||
480 & & 1 & 13 & $^3A_1$ & 3 & R & n3s & 98.2 & & 9.54 & exFCI/AVTZ & Y & & 9.30 & 9.20 & 9.45 & 9.51 & 9.49 & & & & 9.52 & 9.50 & 9.43 & 9.48 & 9.39 & 9.28 & 9.15 & 9.70 & 9.43 \\
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||||
\end{tabular}
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||||
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Reference in New Issue
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