diff --git a/docs/examples/other/xls-addon.tex b/docs/examples/other/xls-addon.tex new file mode 100644 index 00000000..08f03dd6 --- /dev/null +++ b/docs/examples/other/xls-addon.tex @@ -0,0 +1,452 @@ +\begin{dfbOptions} + \format{fromXLSToLaTeX} + + \initialState[Acetaldehyde]{^1A^\prime} + \initialState[Acetylene]{^1\Sigma_g} + \initialState[Carbon monoxide]{^1\Sigma^+} + \initialState[Dinitrogen]{^1\Sigma_g} + \initialState[Ethylene]{^1A_g} + \initialState[Formamide]{^1A^\prime} + \initialState[Hydrogen chloride]{^1\Sigma^+} + \initialState[Methanimine]{^1A^\prime} + \initialState[Nitrosomethane]{^1A^\prime} + + \initialState[Acrolein]{^1A^\prime} + \initialState[Benzene]{^1A_{1g}} + \initialState[Butadiene]{^1A_g} + \initialState[Cyanoacetylene]{^1\Sigma^+}} + \initialState[Cyanoformaldehyde]{^1A^\prime} + \initialState[Cyanogen]{^1\Sigma_g^+} + \initialState[Diacetylene]{^1A^\prime} + \initialState[Glyoxal]{^1A_g} + \initialState[Imidazole]{^1A^\prime} + \initialState[Propynal]{^1A^\prime} + \initialState[Pyrazine]{^1A_g} + \initialState[Tetrazine]{^1A_g} + \initialState[Thiopropynal]{^1A^\prime} + \initialState[Triazine]{^1A_1^\prime} + + \initialState[\ce{CClF}]{^1A^\prime} + \initialState[Formylfluoride]{^1A^\prime} + \initialState[\ce{HCCl}]{^1A^\prime} + \initialState[\ce{HCF}]{^1A^\prime} + \initialState[\ce{HCP}]{^1\Sigma^+} + \initialState[\ce{HPO}]{^1A^\prime} + \initialState[\ce{HPS}]{^1A^\prime} + \initialState[\ce{HSiF}]{^1A^\prime} + + \initialState[\ce{CClF}]{^1A^\prime} + \initialState[Formylfluoride]{^1A^\prime} + \initialState[\ce{HCCl}]{^1A^\prime} + \initialState[\ce{HCF}]{^1A^\prime} + \initialState[\ce{HCP}]{^1\Sigma^+} + \initialState[\ce{HPO}]{^1A^\prime} + \initialState[\ce{HPS}]{^1A^\prime} + \initialState[\ce{HSiF}]{^1A^\prime} + + \format{exoticcolumn} + \initialState[Allyl]{^2A_2} + \initialState[\ce{BeF}]{^2\Sigma^+} + \initialState[\ce{BeF}]{^2\Sigma^+} + \initialState[\ce{BeH}]{^2\Sigma^+} + \initialState[\ce{CH}]{^2\Pi} + \initialState[\ce{CH3}]{^2A_2^{\prime\prime}} + \initialState[\ce{CN}]{^2\Sigma^+} + \initialState[\ce{CNO}]{^2\Sigma^+} + \initialState[\ce{CO+}]{^2\Sigma^+} + \initialState[\ce{F2BO}]{^2B_2} + \initialState[\ce{H2BO}]{^2B_2} + \initialState[\ce{HCO}]{^2A^\prime} + \initialState[\ce{HOC}]{^2A^\prime} + \initialState[\ce{H2PO}]{^2A^\prime} + \initialState[\ce{H2PS}]{^2A^\prime} + \initialState[\ce{NCO}]{^2\Pi} + \initialState[\ce{NH2}]{^2B_1} + \initialState[Nitromethyl]{^2B_1} + \initialState[\ce{NO}]{^2B_1} + \initialState[\ce{OH}]{^2\Pi} + \initialState[\ce{PH2}]{^2B_1} + \initialState[Vinyl]{^2A^{\prime\prime}} +\end{dfbOptions} + +\begin{tabular} + & Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE & Method & Safe ? & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\ +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 & 4.32 & 4.31 & 4.39 & 4.54 & 4.50 & 4.18 & 4.24 & 4.29 & 4.27 \\ +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 & 4.07 & 4.20 & 4.13 & 3.89 & 3.83 & 3.89 & 3.86 \\ +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 & 4.49 & 4.48 & 4.52 & 4.68 & 4.64 & 4.31 & 4.37 & 4.50 & 4.44 \\ +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 & 6.50 & 6.43 & 6.64 & 6.59 & 6.37 & 6.34 & 5.87 & 6.91 & 6.39 \\ +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 & 7.51 & 7.45 & 7.47 & 7.51 & 7.29 & 7.27 & 6.81 & 7.90 & 7.36 \\ +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 & 7.55 & 7.48 & 7.52 & 7.56 & 7.33 & 7.32 & 6.85 & 7.92 & 7.39 \\ +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 & & 7.72 & 7.61 & 7.65 & 7.59 & 7.61 & 7.64 & 7.43 & 7.41 & 6.99 & 8.01 & 7.50 \\ +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 \\ +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 \\ +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 & 7.30 & 7.33 & 7.30 & 7.20 & 7.24 & 6.72 & 6.98 \\ +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 & 7.42 & 7.42 & 7.55 & 7.58 & 7.58 & 7.45 & 7.56 & 7.06 & 7.31 \\ +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 & 5.45 & 5.45 & 5.56 & 5.39 & 5.75 & 5.24 & 5.50 \\ +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 & 6.70 & 6.72 & 6.68 & 6.61 & 6.57 & 6.06 & 6.32 \\ +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 \\ +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 & 3.64 & 3.64 & 3.77 & 3.93 & 3.93 & 3.66 & 3.78 & 2.85 & 3.32 \\ +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 & 3.84 & 3.84 & 3.97 & 4.09 & 4.10 & 3.86 & 3.99 & 3.08 & 3.54 \\ +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 & 3.78 & 3.74 & 3.95 & 4.11 & 4.03 & 3.73 & 3.68 & 3.76 & 3.72 \\ +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 & 6.69 & 6.71 & 6.65 & 6.82 & 6.88 & 6.98 & 6.64 & 6.74 & 6.51 & 6.63 \\ +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 & 6.94 & 6.89 & 6.75 & 7.27 & 7.37 & 7.14 & 7.04 & 6.59 & 6.82 & 6.71 \\ +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 & 7.12 & 7.15 & 7.07 & 7.08 & 7.14 & 6.77 & 6.88 & 6.35 & 7.57 & 6.96 \\ +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 \\ +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 \\ +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 \\ +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 & & 7.09 & & & 6.61 & 7.16 & 7.25 & 7.02 & 6.94 & 6.47 & 6.67 & 6.57 \\ +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 & 6.58 & 6.57 & 6.56 & 6.54 & 6.49 & 6.42 & 6.40 & 6.63 & 6.52 \\ +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 & 8.15 & 8.15 & 8.15 & 8.07 & 8.05 & 7.98 & 7.93 & 7.87 & 8.21 & 8.04 \\ +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 & 9.19 & 9.18 & 9.14 & 9.05 & 9.05 & 9.38 & 9.22 \\ +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 & 9.95 & 9.95 & 9.85 & 9.83 & 9.77 & 9.71 & 9.67 & 10.00 & 9.84 \\ +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 & 6.36 & 6.34 & 6.27 & 6.23 & 6.16 & 6.31 & 6.24 \\ +30 & 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 & 5.11 & 5.09 & 5.03 & 5.02 & 5.10 & 4.81 & 5.27 & 5.01 & 5.14 \\ +31 & & 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 & 6.45 & 6.44 & 6.31 & 6.35 & 6.39 & 6.16 & 6.45 & 6.24 & 6.35 \\ +32 & & 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 & 6.52 & 6.63 & 6.57 & 6.54 & 6.51 & 6.52 & 6.38 & 6.45 \\ +33 & & 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 & 7.10 & 7.09 & 7.08 & 7.15 & 7.10 & 7.07 & 7.05 & 7.06 & 6.92 & 6.99 \\ +34 & & 6 & 56 & $^1E_{2u}$    & 1 & R & p3p & 92.8 & & 7.15 & CCSDT/AVTZ & Y & & 7.14 & 7.06 & 7.42 & & 7.20 & 7.17 & 7.16 & 7.15 & 7.23 & 7.18 & 7.14 & 7.12 & 7.12 & 7.00 & 7.06 \\ +35 & & 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 \\ +36 & & 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 \\ +37 & & 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 \\ +38 & 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 & 6.21 & 6.24 & 6.22 & 6.30 & 6.34 & 6.28 & 6.16 & 6.12 & 6.02 & 6.07 \\ +39 & & 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 & 6.34 & 6.33 & 6.54 & 6.49 & 6.41 & 6.44 & 6.31 & 6.12 & 6.22 \\ +40 & & 4 & 4 & $^1A_g$   & 1 & V & ppi & 75.1 & & 6.50 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.35 & 7.09 & 7.14 & & 7.12 & 6.86 & 6.76 & 6.67 & 7.37 & 7.34 & 7.26 & 7.23 & 7.14 & 5.86 & 6.50 \\ +41 & & 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 & 6.65 & 6.66 & 6.64 & 6.88 & 6.83 & 6.74 & 6.78 & 6.63 & 6.44 & 6.54 \\ +42 & & 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 & 6.81 & 6.80 & 7.02 & 6.97 & 6.88 & 6.92 & 6.76 & 6.59 & 6.68 \\ +43 & & 4 & 4 & $^1B_u$  & 1 & R & p3p & 93.8 & 0.055 & 7.68 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.71 & 7.63 & 7.79 & 7.76 & 7.76 & 7.68 & & 7.68 & 7.84 & 7.84 & 7.74 & 7.74 & 7.48 & 7.46 & 7.47 \\ +44 & & 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 \\ +45 & & 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 \\ +46 & & 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 \\ +47 & Carbon monoxide & 2 & 13 & $^1\Pi$  & 1 & V & npi & 93.1 & 0.084 & 8.49 & exFCI/AVTZ & Y & & 8.78 & 8.64 & 8.63 & 8.55 & 8.59 & 8.52 & 8.51 & 8.49 & 8.75 & 8.68 & 8.67 & 8.59 & 8.69 & 8.24 & 8.47 \\ +48 &                               & 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 & 9.99 & 10.01 & 10.24 & 10.26 & 9.84 & 10.03 & 9.73 & 9.88 \\ +49 &                               & 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 & 10.11 & 10.12 & 10.14 & 10.40 & 10.47 & 9.97 & 10.30 & 9.82 & 10.06 \\ +50 &                               & 2 & 13 & $^1\Sigma^+$  & 1 & R & non-d & 91.5 & 0.003 & 10.95 & exFCI/AVTZ & Y & & 11.48 & 11.11 & 11.29 & 11.14 & 11.22 & 10.99 & 11.02 & 10.94 & 11.52 & 11.32 & 11.25 & 11.39 & 11.32 & 10.79 & 11.06 \\ +51 &                               & 2 & 13 & $^1\Sigma^+$  & 1 & R & non-d & 92.9 & 0.200 & 11.52 & exFCI/AVTZ & Y & & 11.71 & 11.63 & 11.80 & 11.75 & 11.75 & 11.53 & 11.55 & 11.49 & 12.04 & 11.81 & 11.75 & 11.93 & 11.83 & 11.33 & 11.58 \\ +52 &                               & 2 & 13 & $^1\Pi$  & 1 & R & non-d & 92.4 & 0.053 & 11.72 & exFCI/AVTZ & Y & & 12.06 & 11.83 & 12.01 & 12.00 & 11.96 & 11.73 & 11.76 & 11.69 & 12.25 & 12.03 & 11.96 & 12.13 & 12.03 & 11.56 & 11.80 \\ +53 &                               & 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 & 6.63 & 6.58 & 6.53 & 6.54 & 6.45 & 5.97 & 6.21 \\ +54 &                               & 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 & 8.41 & 8.52 & 8.59 & 8.30 & 8.54 & 8.21 & 8.38 \\ +55 &                               & 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 & 9.40 & 9.60 & 9.59 & 9.26 & 9.33 & 9.03 & 9.18 \\ +56 &                               & 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 \\ +57 &                               & 2 & 13 & $^3\Sigma^+$   & 3 & R & non-d & 98.0 & & 10.47 & exFCI/AVTZ & Y & & 10.98 & 10.60 & 10.78 & 10.73 & 10.71 & & & 10.45 & 11.08 & 10.86 & 10.77 & 10.99 & 10.83 & 10.29 & 10.56 \\ +58 & 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 & 7.31 & 7.27 & 7.48 & 7.47 & 7.04 & 7.22 & 7.32 & 7.27 \\ +59 & & 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 & 7.05 & 7.24 & 7.21 & 6.81 & 6.91 & 7.01 & 6.96 \\ +60 & \ce{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 & 2.61 & 2.61 & 2.58 & 2.67 & 2.64 & 2.44 & 2.46 & 2.41 & 2.44 \\ +61 & & 3 & 13 & $^1A_2$ & 1 & V & non-d & 88.3 & & 4.40 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 4.20 & 4.27 & 4.27 & 4.33 & 4.57 & 4.37 & 4.41 & 4.35 & 4.50 & 4.61 & 4.50 & 4.29 & 4.12 & 4.76 & 4.44 \\ +62 & & 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 & 1.16 & 1.27 & 1.23 & 1.06 & 0.98 & 0.91 & 0.95 \\ +63 & & 3 & 13 & $^3A_2$ & 3 & V & non-d & 96.1 & & 4.31 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 4.24 & 4.20 & 4.17 & 4.23 & 4.45 & & & 4.28 & 4.48 & 4.59 & 4.46 & 4.29 & 4.05 & 4.62 & 4.34 \\ +64 & \ce{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 & 3.56 & 3.56 & 3.54 & 3.63 & 3.61 & 3.39 & 3.44 & 3.35 & 3.40 \\ +65 & \ce{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 & 5.08 & 5.07 & 5.05 & 5.15 & 5.13 & 4.89 & 4.94 & 4.86 & 4.90 \\ +66 & & 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 & 2.74 & 2.84 & 2.79 & 2.64 & 2.54 & 2.48 & 2.51 \\ +67 & 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 & 5.81 & 5.80 & 6.15 & 6.20 & 6.14 & 6.01 & 5.99 & 5.37 & 5.68 \\ +68 & & 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 & 6.09 & 6.08 & 6.33 & 6.38 & 6.36 & 6.18 & 6.25 & 5.64 & 5.95 \\ +69 & & 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 \\ +70 & & 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 \\ +71 & & 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 & 3.58 & 3.54 & 3.54 & 3.72 & 3.88 & 3.85 & 3.57 & 3.63 & 2.78 & 3.21 \\ +72 & 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 & 3.86 & 3.83 & 4.03 & 4.16 & 4.10 & 3.82 & 3.83 & 3.77 & 3.80 \\ +73 & & 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 & 6.50 & 6.47 & 6.42 & 6.95 & 6.98 & 6.90 & 6.77 & 6.73 & 6.07 & 6.40 \\ +74 & & 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 \\ +75 & & 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 \\ +76 & 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 & 6.40 & 6.39 & 6.82 & 6.88 & 6.83 & 6.67 & 6.67 & 5.88 & 6.28 \\ +77 & & 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 & 6.72 & 6.68 & 6.66 & 7.01 & 7.08 & 7.06 & 6.85 & 6.95 & 6.16 & 6.56 \\ +78 & & 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 & 4.96 & 4.98 & 5.11 & 4.85 & 5.31 & 4.49 & 4.90 \\ +79 & & 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 & 5.06 & 5.06 & 5.54 & 5.63 & 5.58 & 5.37 & 5.39 & 4.32 & 4.86 \\ +80 & Cyclopentadiene & 5 & 56 & $^1B_2$  & 1 & V & ppi & 93.8 & 0.084 & 5.56 & CCSDT/AVTZ & Y & & 5.62 & 5.52 & 5.64 & 5.59 & 5.67 & 5.53 & 5.56 & 5.54 & 5.64 & 5.68 & 5.63 & 5.49 & 5.49 & 5.35 & 5.42 \\ +81 & & 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 & 5.77 & 5.95 & 5.91 & 5.83 & 5.84 & 5.71 & 5.63 & 5.67 \\ +82 & & 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 & 6.40 & 6.54 & 6.50 & 6.41 & 6.44 & 6.31 & 6.25 & 6.28 \\ +83 & & 5 & 56 & $^1A_2$   & 1 & R & p3p & 93.8 & & 6.46 & CCSDT/AVTZ & Y & & 6.37 & 6.30 & 6.63 & 6.60 & 6.50 & 6.46 & 6.46 & 6.45 & 6.62 & 6.58 & 6.48 & 6.51 & 6.35 & 6.30 & 6.33 \\ +84 & & 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 & 6.57 & 6.56 & 6.56 & 6.70 & 6.66 & 6.58 & 6.60 & 6.48 & 6.41 & 6.45 \\ +85 & & 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 & 6.66 & 6.57 & 7.16 & 7.15 & 7.05 & 6.97 & 6.91 & 5.92 & 6.42 \\ +86 & & 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 \\ +87 & & 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 \\ +88 & & 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 \\ +89 & & 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 \\ +90 & Cyclopropene & 3 & 13 & $^1B_1$  & 1 & V & ppi & 92.8 & 0.001 & 6.68 & CCSDT/AVTZ & Y & & 6.90 & 6.73 & 6.73 & & 6.76 & 6.68 & 6.70 & 6.68 & 6.94 & 6.92 & 6.86 & 6.79 & 6.75 & 6.56 & 6.66 \\ +91 &                               & 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 & 6.73 & 6.76 & 6.73 & 6.98 & 7.01 & 6.94 & 6.86 & 6.86 & 6.56 & 6.71 \\ +92 &                               & 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 \\ +93 &                               & 3 & 13 & $^3B_1$  & 3 & V & non-d & 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 \\ +94 & 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 & 4.28 & 4.31 & 4.21 & 4.45 & 4.56 & 4.38 & 4.21 & 3.88 & 4.66 & 4.27 \\ +95 & & 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 & & 5.40 & 5.59 & 5.59 & 5.57 & 5.64 & 5.79 & 5.75 & 5.42 & 5.47 & 5.61 & 5.54 \\ +96 & & 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 & 6.38 & 6.32 & 6.36 & 6.40 & 6.22 & 6.17 & 5.79 & 6.64 & 6.22 \\ +97 & & 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 & 6.59 & 6.61 & 6.54 & 6.69 & 6.86 & 6.75 & 6.47 & 6.33 & 6.83 & 6.58 \\ +98 & & 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 & 6.98 & & 6.96 & 6.99 & 7.04 & 6.87 & 6.80 & 6.43 & 7.33 & 6.88 \\ +99 & & 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 & 7.06 & 7.00 & 7.01 & 7.06 & 6.86 & 6.83 & 6.41 & 7.36 & 6.89 \\ +100 & & 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 & & 8.28 & 8.20 & 8.37 & 8.34 & 8.01 & 8.10 & 8.17 & 8.14 \\ +101 & & 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 \\ +102 & & 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 \\ +103 & & 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 \\ +104 & & 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 \\ +105 & 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 & 3.46 & 3.43 & 3.46 & 3.59 & 3.57 & 3.28 & 3.38 & 3.46 & 3.42 \\ +106 & & 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 & 3.51 & 3.56 & 3.43 & 3.93 & 4.07 & 3.88 & 3.73 & 3.37 & 3.82 & 3.60 \\ +107 & & 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 & 4.69 & 4.73 & 4.64 & 5.04 & 5.20 & 5.11 & 4.84 & 4.72 & 4.72 & 4.72 \\ +108 & & 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 & 5.34 & 5.38 & 5.34 & 5.47 & 5.52 & 5.43 & 5.36 & 5.17 & 5.41 & 5.29 \\ +109 & & 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 & 5.48 & 5.52 & 5.49 & 5.35 & 5.56 & 5.58 & 5.17 & 5.36 & 5.36 & 5.36 \\ +110 & & 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 & 5.97 & 5.93 & 6.10 & 6.16 & 6.04 & 5.99 & 5.77 & 6.02 & 5.90 \\ +111 & & 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 \\ +112 & & 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 \\ +113 & & 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 \\ +114 & & 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 \\ +115 & 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 & 5.35 & 5.34 & 5.66 & 5.70 & 5.64 & 5.53 & 5.49 & 4.95 & 5.22 \\ +116 & & 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 & 5.64 & 5.62 & 5.61 & 5.83 & 5.87 & 5.83 & 5.69 & 5.72 & 5.22 & 5.47 \\ +117 & & 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 \\ +118 & & 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 & 5.22 & 5.25 & 5.18 & 5.10 & 5.01 & 4.43 & 4.72 \\ +119 & 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 & 3.12 & 3.10 & 3.07 & 3.36 & 3.38 & 3.38 & 3.17 & 3.34 & 2.74 & 3.04 \\ +120 &                               & 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 & 5.48 & 5.47 & 5.45 & 5.81 & 5.71 & 5.65 & 5.70 & 5.63 & 5.23 & 5.43 \\ +121 &                               & 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 & 5.87 & 5.86 & 5.84 & 5.99 & 6.03 & 6.02 & 5.82 & 5.97 & 5.48 & 5.73 \\ +122 &                               & 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 & 3.11 & 3.17 & 3.14 & 2.94 & 3.01 & 2.44 & 2.73 \\ +123 &                               & 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 & 4.14 & 4.15 & 4.19 & 4.00 & 4.20 & 3.64 & 3.92 \\ +124 &                               & 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 & 5.71 & 5.61 & 5.54 & 5.60 & 5.50 & 5.08 & 5.29 \\ +125 &                               & 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 \\ +126 &                               & 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 & 0.73 & 0.70 & 0.68 & 0.93 & 1.01 & 0.98 & 0.74 & 0.81 & 0.24 & 0.53 \\ +127 & Difluorodiazieine & 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 & 3.76 & 3.75 & 3.74 & 3.97 & 3.97 & 3.90 & 3.77 & 3.74 & 3.52 & 3.63 \\ +128 & & 5 & 56 & $^1A_2$ & 1 & V & ppi & 91.4 & & 7.00 & CCSDT/AVTZ & Y & & 7.46 & 7.19 & 7.24 & & 7.10 & 7.05 & 7.02 & 7.02 & 7.29 & 7.28 & 7.25 & 7.10 & 7.19 & 6.70 & 6.95 \\ +129 & & 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 & 8.50 & 8.95 & 8.82 & 8.65 & 8.77 & 8.42 & 8.50 & 8.46 \\ +130 & & 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 \\ +131 & & 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 \\ +132 & & 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 \\ +133 & Dinitrogen & 2 & 13 & $^1\Pi_g$   & 1 & V & ppi & 92.6 & & 9.34 & exFCI/AVTZ & Y & & 9.66 & 9.44 & 9.59 & 9.37 & 9.41 & 9.36 & 9.35 & 9.34 & 9.55 & 9.51 & 9.48 & 9.36 & 9.48 & 9.16 & 9.32 \\ +134 &                               & 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 & 9.90 & 9.89 & 9.88 & 10.24 & 10.30 & 10.30 & 10.12 & 10.26 & 9.33 & 9.80 \\ +135 &                               & 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 & 10.31 & 10.29 & 10.63 & 10.69 & 10.75 & 10.50 & 10.79 & 9.74 & 10.27 \\ +136 &                               & 2 & 13 & $^1\Sigma_g^+$ & 1 & R & non-d & 92.2 & & 12.98 & exFCI/AVTZ & Y & & 13.67 & 12.83 & 13.38 & 13.13 & 13.15 & 13.04 & 13.06 & 13.01 & 13.33 & 13.16 & 13.06 & 13.15 & 12.99 & 13.01 & 13.00 \\ +137 &                               & 2 & 13 & $^1\Pi_u$   & 1 & R & non-d & 82.9 & 0.458 & 13.03 & exFCI/AVTZ & Y & & 13.64 & 13.15 & 13.64 & 13.43 & 13.43 & 13.28 & 13.27 & 13.22 & 13.64 & 13.47 & 13.37 & 13.45 & 13.32 & 12.98 & 13.15 \\ +138 &                               & 2 & 13 & $^1\Sigma_u^+$ & 1 & R & non-d & 92.8 & 0.296 & 13.09 & exFCI/AVTZ & Y & & 13.75 & 12.89 & 13.49 & 13.22 & 13.26 & 13.14 & 13.16 & 13.12 & 13.41 & 13.23 & 13.12 & 13.25 & 13.07 & 13.09 & 13.08 \\ +139 &                               & 2 & 13 & $^1\Pi_u$  & 1 & R & non-d & 87.4 & 0.000 & 13.46 & exFCI/AVTZ & Y & & 14.52 & 13.96 & 13.83 & 13.73 & 13.67 & 13.52 & & 13.49 & 14.03 & 13.98 & 13.97 & 13.82 & 14.00 & 13.40 & 13.70 \\ +140 &                               & 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 & 7.49 & 7.49 & 7.73 & 7.41 & 8.15 & 7.25 & 7.70 \\ +141 &                               & 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 & 8.43 & 8.40 & 8.33 & 8.28 & 8.20 & 7.77 & 7.99 \\ +142 &                               & 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 & 9.33 & 9.37 & 9.35 & 9.24 & 9.25 & 8.36 & 8.81 \\ +143 &                               & 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 & 10.21 & 10.26 & 10.27 & 10.09 & 10.23 & 9.14 & 9.69 \\ +144 & 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 & 7.36 & 7.35 & 7.48 & 7.44 & 7.39 & 7.39 & 7.34 & 7.17 & 7.26 \\ +145 &                               & 2 & 13 & $^1B_{1u}$   & 1 & V & ppi & 95.8 & 0.346 & 7.93 & exFCI/AVTZ & Y & & 7.95 & 7.92 & 7.88 & & 8.02 & 7.89 & 7.92 & 7.91 & 7.98 & 8.00 & 7.98 & 7.88 & 7.91 & 7.69 & 7.80 \\ +146 &                               & 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 & 8.03 & 8.03 & 8.14 & 8.11 & 8.05 & 8.06 & 7.99 & 7.84 & 7.92 \\ +147 &                               & 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 & 4.59 & 4.58 & 4.58 & 4.51 & 4.59 & 4.28 & 4.44 \\ +148 &                               & 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 & 7.41 & 7.37 & 7.31 & 7.32 & 7.23 & 7.05 & 7.14 \\ +149 &                               & 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 & 8.12 & 8.08 & 8.02 & 8.03 & 7.95 & 7.80 & 7.88 \\ +150 & 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 & 3.98 & 3.97 & 4.09 & 4.22 & 4.17 & 3.90 & 3.92 & 3.90 & 3.91 \\ +151 &                               & 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 & 7.21 & 7.18 & 7.06 & 7.11 & 6.93 & 6.88 & 6.50 & 7.62 & 7.06 \\ +152 &                               & 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 & 8.11 & 8.07 & 8.01 & 8.04 & 7.88 & 7.83 & 7.53 & 8.45 & 7.99 \\ +153 &                               & 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 & 8.17 & 8.21 & 8.18 & 8.01 & 8.06 & 7.88 & 7.83 & 7.47 & 8.61 & 8.04 \\ +154 &                               & 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 & 8.66 & 8.64 & 8.48 & 8.53 & 8.37 & 8.30 & 7.99 & 9.02 & 8.51 \\ +155 &                               & 2 & 13 & $^1B_1$  & 1 & V & non-d & 90.8 & 0.001 & 9.22 & exFCI/AVTZ & Y & & 9.38 & 9.32 & 9.22 & 9.08 & 9.28 & 9.20 & 9.20 & 9.19 & 9.31 & 9.45 & 9.41 & 9.11 & 9.17 & 9.17 & 9.17 \\ +156 &                               & 2 & 13 & $^1A_1$  & 1 & V & ppi & 90.4 & 0.135 & 9.43 & exFCI/AVTZ & Y & & 9.08 & 9.54 & 9.54 & & 9.67 & 9.51 & 9.51 & 9.48 & 9.62 & 9.81 & 9.76 & 9.45 & 9.46 & 9.05 & 9.26 \\ +157 &                               & 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 & 3.72 & 3.84 & 3.75 & 3.55 & 3.46 & 3.48 & 3.47 \\ +158 &                               & 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 & 6.10 & 6.18 & 6.22 & 6.00 & 6.20 & 5.71 & 5.96 \\ +159 &                               & 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 & 6.97 & 7.02 & 6.83 & 6.80 & 6.39 & 7.44 & 6.92 \\ +160 &                               & 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 & 7.93 & 7.77 & 7.73 & 7.41 & 8.23 & 7.82 \\ +161 &                               & 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 & 7.96 & 8.00 & 7.81 & 7.78 & 7.40 & 8.46 & 7.93 \\ +162 &                               & 2 & 13 & $^3B_1$  & 3 & R & non-d & 97.9 & & 8.42 & exFCI/AVTZ & Y & & 8.57 & 8.52 & 8.40 & 8.36 & 8.43 & & & 8.41 & 8.66 & 8.78 & 8.69 & 8.49 & 8.39 & 8.32 & 8.36 \\ +163 &                               & 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 & 2.84 & 2.88 & 3.12 & 3.07 & 2.66 & 2.71 & 2.77 & 2.74 \\ +164 & 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 & 5.67 & 5.66 & 5.61 & 5.81 & 5.77 & 5.39 & 5.45 & 5.75 & 5.60 \\ +165 & & 3 & 13 & $^1A^\prime$   & 1 & R & n3s & 88.6 & 0.001 & 6.77 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N & & & & & & & & & 6.74 & & & & & & & \\ +166 & & 3 & 13 & $^1A^\prime$   & 1 & R & n3p & 89.6 & 0.111 & 7.38 & CCSDT/AVTZ & N & & & & & & & & & 7.40 & & & & & & & \\ +167 & & 3 & 13 & $^1A^\prime$   & 1 & V & ppi & 89.3 & 0.251 & 7.63 & exFCI/AVTZ & N & & & & & & & & & 7.62 & & & & & & & \\ +168 &                               & 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 \\ +169 &                               & 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 \\ +170 & 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 & 6.00 & 5.99 & 5.99 & 6.19 & 6.17 & 5.78 & 5.91 & 5.93 & 5.92 \\ +171 & & 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 & 5.67 & 5.85 & 5.80 & 5.48 & 5.50 & 5.54 & 5.52 \\ +172 & 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 & 6.09 & 6.08 & 6.28 & 6.22 & 6.17 & 6.18 & 6.12 & 5.95 & 6.04 \\ +173 & & 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 & 6.38 & 6.37 & 6.34 & 6.54 & 6.52 & 6.50 & 6.38 & 6.47 & 6.15 & 6.31 \\ +174 & & 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 & 6.65 & 6.58 & 6.83 & 6.83 & 6.81 & 6.60 & 6.76 & 6.48 & 6.62 \\ +175 & & 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 & 6.64 & 6.63 & 6.81 & 6.75 & 6.70 & 6.70 & 6.64 & 6.49 & 6.57 \\ +176 & & 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 & 6.81 & 6.80 & 7.00 & 6.94 & 6.88 & 6.90 & 6.82 & 6.67 & 6.75 \\ +177 & & 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 & & 7.23 & 7.39 & 7.34 & 7.38 & 7.28 & 7.29 & 7.09 & 7.19 \\ +178 & & 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 \\ +179 & & 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 \\ +180 & & 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 \\ +181 & & 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 \\ +182 & 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 & 2.91 & 2.88 & 3.13 & 3.21 & 3.11 & 2.91 & 2.83 & 2.83 & 2.83 \\ +183 & & 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 & 4.32 & 4.30 & 4.27 & 4.49 & 4.63 & 4.57 & 4.27 & 4.27 & 4.23 & 4.25 \\ +184 & & 4 & 4 & $^1A_g$ & 1 & V & dou & 0.5 & 0.000 & 5.61 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & & & & & & & 7.26 & 6.76 & & & & & & 5.26 & \\ +185 & & 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 & 6.75 & 6.73 & 6.58 & 7.20 & 7.22 & 6.98 & 6.94 & 6.50 & 6.80 & 6.65 \\ +186 & & 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 & 7.74 & 7.67 & 7.80 & 7.78 & 7.57 & 7.51 & 7.18 & 7.86 & 7.52 \\ +187 & & 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 \\ +188 & & 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 \\ +189 & & 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 \\ +190 & & 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 \\ +191 & \ce{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 & 1.95 & 1.98 & 1.97 & 2.01 & 2.06 & 2.01 & 1.88 & 1.84 & 1.81 & 1.83 \\ +192 & \ce{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 & 2.50 & 2.49 & 2.51 & 2.58 & 2.53 & 2.38 & 2.34 & 2.30 & 2.32 \\ +193 & \ce{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 & 4.84 & 4.85 & 5.02 & 5.07 & 5.07 & 4.91 & 5.02 & 4.37 & 4.70 \\ +194 & & 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 & 5.14 & 5.15 & 5.23 & 5.29 & 5.33 & 5.12 & 5.33 & 4.66 & 5.00 \\ +195 & & 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 & 3.37 & 3.38 & 3.50 & 3.30 & 3.69 & 3.10 & 3.40 \\ +196 & & 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 & 4.47 & 4.52 & 4.49 & 4.39 & 4.39 & 3.79 & 4.09 \\ +197 & \ce{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 & 2.46 & 2.57 & 2.68 & 2.62 & 2.39 & 2.35 & 2.35 & 2.35 \\ +198 & \ce{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 & 1.60 & 1.59 & 1.74 & 1.79 & 1.75 & 1.60 & 1.62 & 1.39 & 1.51 \\ +199 & \ce{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 & 3.08 & 3.07 & 3.22 & 3.24 & 3.21 & 3.12 & 3.11 & 2.88 & 3.00 \\ +200 & 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 & 7.84 & 7.85 & 7.84 & 7.98 & 7.98 & 7.97 & 7.87 & 7.97 & 7.79 & 7.88 \\ +201 & 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 & 6.25 & 6.23 & 6.19 & 6.30 & 6.28 & 6.31 & 6.20 & 6.37 & 6.05 & 6.21 \\ +202 &                               & 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 & 6.29 & 6.28 & 6.24 & 6.39 & 6.37 & 6.35 & 6.30 & 6.34 & 6.18 & 6.26 \\ +203 &                               & 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 & 5.93 & 5.93 & 5.92 & 5.85 & 5.91 & 5.67 & 5.79 \\ +204 &                               & 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 & 6.05 & 6.03 & 6.00 & 5.97 & 5.96 & 5.81 & 5.89 \\ +205 & 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 & 5.80 & 5.73 & 5.72 & 5.71 & 5.95 & 5.90 & 5.83 & 5.84 & 5.75 & 5.61 & 5.68 \\ +206 & & 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 & 6.47 & 6.46 & 6.41 & 6.56 & 6.55 & 6.53 & 6.37 & 6.50 & 6.31 & 6.41 \\ +207 & & 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 & 6.53 & 6.51 & 6.50 & 6.67 & 6.63 & 6.58 & 6.56 & 6.51 & 6.39 & 6.45 \\ +208 & & 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 & 6.91 & 6.87 & & & & & & & \\ +209 & & 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 \\ +210 & & 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 \\ +211 & & 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 \\ +212 & & 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 \\ +213 & 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 & 6.47 & 6.45 & 6.73 & 6.69 & 6.58 & 6.62 & 6.43 & 6.33 & 6.38 \\ +214 & & 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 & 7.01 & 7.00 & 7.19 & 7.18 & 7.11 & 7.07 & 6.97 & 6.82 & 6.90 \\ +215 & & 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 \\ +216 & Ketene & 3 & 13 & $^1A_2$  & 1 & V & ppi & 91.0 & & 3.86 & exFCI/AVTZ & Y & & 4.18 & 4.17 & 4.05 & 3.84 & 3.97 & 3.92 & 3.90 & 3.88 & 4.09 & 4.14 & 4.15 & 3.91 & 4.11 & 3.67 & 3.89 \\ +217 &                               & 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 & 5.99 & 5.99 & 5.96 & 6.25 & 6.16 & 5.09 & 6.13 & 6.03 & 5.87 & 5.95 \\ +218 &                               & 3 & 13 & $^1A_2$  & 1 & R & p3p & 94.4 & & 7.18 & exFCI/AVTZ & Y & & 7.25 & 7.09 & 7.43 & 7.29 & 7.29 & 7.19 & 7.20 & 7.16 & 7.44 & 7.33 & 7.25 & 7.32 & 7.18 & 7.07 & 7.13 \\ +219 &                               & 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 & 3.99 & 4.03 & 4.01 & 3.82 & 3.92 & 3.56 & 3.74 \\ +220 &                               & 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 & 5.71 & 5.73 & 5.73 & 5.58 & 5.67 & 5.39 & 5.53 \\ +221 &                               & 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 & 6.11 & 6.02 & 5.94 & 6.00 & 5.85 & 5.67 & 5.76 \\ +222 &                               & 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 & 7.42 & 7.32 & 7.22 & 7.31 & 7.15 & 7.03 & 7.09 \\ +223 &                               & 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 & 1.03 & 1.00 & 1.23 & 1.31 & 1.30 & 1.04 & 1.19 & 0.67 & 0.93 \\ +224 & 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 & 5.20 & 5.22 & 5.20 & 5.45 & 5.48 & 5.43 & 5.28 & 5.29 & 5.05 & 5.17 \\ +225 &                               & 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 & 4.87 & 4.90 & 4.81 & 4.72 & 4.61 & 4.44 & 4.53 \\ +226 & 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 & 4.35 & 4.38 & 4.31 & 4.79 & 4.86 & 4.74 & 4.61 & 4.46 & 4.18 & 4.32 \\ +227 & & 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 & 5.45 & 5.44 & 5.60 & 5.59 & 5.51 & 5.50 & 5.38 & 5.26 & 5.32 \\ +228 & & 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 & 5.97 & 5.95 & 6.14 & 6.13 & 6.04 & 6.04 & 5.87 & 5.78 & 5.83 \\ +229 & & 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 & 6.12 & 6.14 & 6.13 & 6.24 & 6.26 & 6.20 & 6.12 & 6.09 & 5.91 & 6.00 \\ +230 & & 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 \\ +231 & & 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 \\ +232 & 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 & 2.04 & 2.12 & 2.07 & 1.83 & 1.88 & 1.72 & 1.80 \\ +233 & & 3 & 13 & $^1A^\prime$   & 1 & V & dou & 2.5 & 0.000 & 4.72 & exFCI/AVTZ & Y & & & & & & & & 6.02 & 5.76 & & & & & & 3.00 & \\ +234 &                               & 3 & 13 & $^1A^\prime$   & 1 & R & non-d & 90.8 & 0.006 & 6.40 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.89 & 5.84 & 6.49 & 6.51 & 6.43 & 6.33 & 6.38 & 6.31 & 6.48 & 6.45 & 6.25 & 6.29 & 5.86 & 6.48 & 6.17 \\ +235 &                               & 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 & 1.28 & 1.36 & 1.28 & 1.11 & 1.03 & 0.84 & 0.94 \\ +236 &                               & 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 \\ +237 &                               & 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 & 1.67 & 1.67 & 1.69 & 1.72 & 1.82 & 1.77 & 1.51 & 1.55 & 1.40 & 1.48 \\ +238 & 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 & 3.84 & 3.86 & 3.85 & 3.82 & 4.00 & 4.16 & 4.09 & 3.78 & 3.78 & 3.81 & 3.80 \\ +239 & & 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 & 5.55 & 5.51 & 5.93 & 5.93 & 5.86 & 5.77 & 5.73 & 5.20 & 5.47 \\ +240 & & 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 \\ +241 & & 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 \\ +242 & 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 & 4.20 & 4.14 & 4.46 & 4.44 & 4.34 & 4.24 & 4.17 & 4.13 & 4.15 \\ +243 & & 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 & 5.06 & 4.97 & 5.31 & 5.28 & 5.14 & 5.07 & 4.88 & 5.21 & 5.05 \\ +244 & & 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 & 5.06 & 5.03 & 4.95 & 4.93 & 5.00 & 4.71 & 5.17 & 4.88 & 5.03 \\ +245 & & 6 & 56 & $^1B_{2g}$   & 1 & V & npi & 85.6 & & 5.71 & CCSDT/AVTZ & Y & & 6.22 & 5.86 & 6.23 & 5.71 & 6.00 & 5.84 & 5.80 & 5.71 & 6.11 & 6.10 & 6.02 & 5.89 & 5.87 & 5.67 & 5.77 \\ +246 & & 6 & 56 & $^1A_g$   & 1 & R & n3s & 91.1 & & 6.65 & CCSDT/AVTZ & Y & & 6.20 & 6.20 & 7.04 & 6.86 & 6.83 & 6.71 & 6.74 & 6.66 & 6.99 & 6.89 & 6.66 & 6.82 & 6.30 & 6.96 & 6.63 \\ +247 & & 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 & 6.87 & 6.73 & 7.11 & 7.09 & 6.95 & 6.84 & 6.67 & 7.00 & 6.84 \\ +248 & & 6 & 56 & $^1B_{1u}$   & 1 & V & ppi & 92.8 & 0.063 & 6.88 & CCSDT/AVTZ & Y & & 7.13 & 6.89 & 7.14 & & 6.96 & 6.90 & 6.88 & 6.86 & 6.78 & 6.81 & 6.85 & 6.60 & 6.88 & 6.66 & 6.77 \\ +249 & & 6 & 56 & $^1B_{1g}$   & 1 & R & p3s & 93.8 & & 7.21 & CCSDT/AVTZ & Y & & 7.31 & 7.21 & 7.50 & & 7.26 & 7.22 & 7.21 & 7.20 & 7.33 & 7.27 & 7.25 & 7.22 & 7.27 & 7.18 & 7.23 \\ +250 & & 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 & 7.35 & 7.25 & 7.58 & 7.47 & 7.22 & 7.40 & & & \\ +251 & & 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 & 7.52 & 7.45 & & & & & & & \\ +252 & & 6 & 56 & $^1B_{1u}$   & 1 & V & ppi & 90.5 & 0.285 & 7.98 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 7.85 & & & & 8.20 & 7.98 & 8.02 & 7.94 & & & & & & & \\ +253 & & 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 \\ +254 & & 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 \\ +255 & & 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 \\ +256 & & 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 \\ +257 & & 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 & & & \\ +258 & & 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 & & & \\ +259 & 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 & 3.91 & 3.89 & 3.83 & 4.14 & 4.12 & 4.01 & 3.90 & 3.79 & 3.86 & 3.83 \\ +260 & & 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 & 4.47 & 4.37 & 4.71 & 4.68 & 4.54 & 4.46 & 4.27 & 4.60 & 4.44 \\ +261 & & 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 & 5.32 & 5.29 & 5.21 & 5.20 & 5.27 & 4.96 & 5.44 & 5.18 & 5.31 \\ +262 & & 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 & 5.84 & 5.82 & 5.74 & 6.17 & 6.15 & 6.03 & 5.93 & 5.81 & 5.74 & 5.78 \\ +263 & & 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 & 6.27 & 6.31 & 6.17 & 6.50 & 6.41 & 6.14 & 6.31 & 5.69 & 6.67 & 6.18 \\ +264 & & 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 & 6.47 & 6.37 & 6.74 & 6.72 & 6.59 & 6.50 & 6.35 & 6.62 & 6.49 \\ +265 & & 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 & 6.81 & 6.77 & 6.74 & 6.69 & 6.71 & 6.73 & 6.50 & 6.85 & & \\ +266 & & 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 \\ +267 & & 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 \\ +268 & & 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 \\ +269 & & 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 \\ +270 & 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 & 5.03 & 4.96 & 5.31 & 5.30 & 5.20 & 5.09 & 4.98 & 4.99 & 4.99 \\ +271 & & 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 & 5.20 & 5.17 & 5.10 & 5.09 & 5.17 & 4.87 & 5.33 & 5.08 & 5.21 \\ +272 & & 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 & 5.48 & 5.40 & 5.65 & 5.65 & 5.53 & 5.40 & 5.27 & 5.70 & 5.49 \\ +273 & & 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 & 6.67 & 6.65 & 6.63 & 6.54 & 6.57 & 6.61 & 6.36 & 6.31 & 7.17 & 6.74 \\ +274 & & 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 & 6.83 & 6.86 & 6.76 & 7.04 & 6.96 & 6.73 & 6.85 & 6.65 & 6.39 & 6.52 \\ +275 & & 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 & 6.81 & 6.92 & 6.87 & 6.84 & 6.80 & 6.83 & 6.65 & 6.74 \\ +276 & & 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 & 7.38 & 7.47 & 7.42 & 7.39 & 7.36 & 7.38 & 7.21 & 7.30 \\ +277 & & 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 & 7.44 & 7.47 & 7.39 & 7.58 & 7.55 & 7.62 & 7.39 & 7.48 & 7.27 & 7.38 \\ +278 & & 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 & 7.40 & & 7.38 & 7.49 & 7.48 & 7.45 & 7.31 & 7.37 & & \\ +279 & & 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 \\ +280 & & 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 \\ +281 & & 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 \\ +282 & & 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 \\ +283 & & 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 \\ +284 & & 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 \\ +285 & 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 & 4.44 & 4.74 & 4.75 & 4.64 & 4.50 & 4.37 & 4.54 & 4.46 \\ +286 & & 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 & 4.94 & 4.86 & 5.08 & 5.10 & 4.99 & 4.83 & 4.73 & 5.06 & 4.90 \\ +287 & & 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 & 5.47 & 5.44 & 5.41 & 5.29 & 5.20 & 5.38 & 5.05 & 5.52 & 5.33 & 5.43 \\ +288 & & 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 & 6.02 & 5.93 & 6.29 & 6.30 & 6.19 & 6.05 & 5.93 & 6.08 & 6.01 \\ +289 & & 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 & 6.36 & 6.26 & 6.56 & 6.58 & 6.47 & 6.32 & 6.22 & 6.52 & 6.37 \\ +290 & & 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 & 6.81 & 6.72 & 6.96 & 6.90 & 6.67 & 6.77 & 6.25 & 7.11 & 6.68 \\ +291 & & 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 & 6.91 & 6.89 & 6.87 & 6.81 & 6.87 & 6.89 & 6.63 & 6.83 & 6.52 & 6.68 \\ +292 & & 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 \\ +293 & & 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 \\ +294 & & 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 \\ +295 & & 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 \\ +296 & 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 & 5.28 & 5.26 & 5.24 & 5.49 & 5.43 & 5.36 & 5.37 & 5.30 & 5.14 & 5.22 \\ +297 & & 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 & 6.01 & 6.00 & 5.98 & 6.10 & 6.06 & 6.01 & 5.98 & 5.94 & 5.89 & 5.92 \\ +298 & & 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 & 6.04 & 6.03 & 6.01 & 6.18 & 6.13 & 6.07 & 6.07 & 6.03 & 5.91 & 5.97 \\ +299 & & 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 & 6.28 & 6.27 & 6.25 & 6.41 & 6.37 & 6.34 & 6.28 & 6.35 & 6.11 & 6.23 \\ +300 & & 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 & 6.36 & 6.32 & 6.41 & 6.40 & 6.42 & 6.19 & 6.47 & 6.29 & 6.38 \\ +301 & & 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 & 6.83 & 6.93 & 6.91 & 6.90 & 6.79 & 6.91 & 6.69 & 6.80 \\ +302 & & 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 \\ +303 & & 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 \\ +304 & & 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 \\ +305 & & 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 \\ +306 & \ce{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 & 3.89 & 3.91 & 3.90 & 4.01 & 4.04 & 4.02 & 3.89 & 3.95 & 3.76 & 3.86 \\ +307 & & 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 & 2.51 & 2.52 & 2.48 & 2.44 & 2.35 & 2.31 & 2.33 \\ +308 & Silylidene & 2 & 13 & $^1A_2$ & 1 & R & non-d & 92.3 & & 2.11 & exFCI/AVTZ & Y & & 2.39 & 2.37 & 2.09 & 2.21 & 2.29 & 2.16 & 2.17 & 2.15 & 2.35 & 2.35 & 2.35 & 2.24 & 2.37 & 1.87 & 2.12 \\ +309 & & 2 & 13 & $^1B_2$   & 1 & R & non-d & 88.0 & 0.033 & 3.78 & exFCI/AVTZ & Y & & 3.91 & 3.85 & 3.66 & 3.81 & 3.88 & 3.79 & 3.80 & 3.78 & 3.98 & 3.94 & 3.91 & 3.87 & 3.88 & 3.40 & 3.64 \\ +310 & Streptocyanine-C1 & 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 & 7.12 & 7.16 & 7.13 & 7.03 & 7.20 & 7.20 & 6.81 & 7.00 & 7.16 & 7.08 \\ +311 &                               & 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 & 5.70 & 5.73 & 5.69 & 5.54 & 5.55 & 5.33 & 5.44 \\ +312 & 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 & 2.52 & 2.46 & 2.75 & 2.71 & 2.60 & 2.50 & 2.42 & 2.42 & 2.42 \\ +313 & & 6 & 56 & $^1A_u$   & 1 & V & npi & 87.9 & & 3.69 & CCSDT/AVTZ & Y & & 3.93 & 3.53 & 4.22 & 3.73 & 3.96 & 3.77 & 3.78 & 3.67 & 4.06 & 4.01 & 3.84 & 3.80 & 3.58 & 3.87 & 3.73 \\ +314 & & 6 & 56 & $^1A_g$   & 1 & V & dou & 0.7 & & 4.61 & NEVPT2/AVTZ & N & & & & & & & & 6.77 & 6.21 & & & & & & 4.54 & \\ +315 & & 6 & 56 & $^1B_{1g}$   & 1 & V & npi & 83.1 & & 4.93 & CCSDT/AVTZ & Y & & 5.58 & 5.02 & 5.56 & 4.90 & 5.26 & 5.09 & 5.03 & 4.91 & 5.31 & 5.28 & 5.20 & 5.05 & 5.04 & 4.97 & 5.01 \\ +316 & & 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 & 5.31 & 5.26 & 5.23 & 5.06 & 5.05 & 5.14 & 4.78 & 5.31 & 5.08 & 5.20 \\ +317 & & 6 & 56 & $^1B_{2g}$   & 1 & V & npi & 81.7 & & 5.45 & CCSDT/AVTZ & Y & & 6.09 & 5.64 & 6.18 & 5.49 & 5.84 & 5.64 & 5.57 & 5.46 & 5.97 & 5.94 & 5.84 & 5.72 & 5.68 & 5.13 & 5.41 \\ +318 & & 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 & & 5.52 & 5.94 & 5.91 & 5.79 & 5.69 & 5.59 & 5.49 & 5.54 \\ +319 & & 6 & 56 & $^1B_{3g}$   & 1 & V & dou & 0.7 & & 6.15 & NEVPT2/AVTZ & N & & & & & & & & & 7.62 & & & & & & 6.54 & \\ +320 & & 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 & 6.32 & 6.13 & 6.69 & 6.66 & 6.50 & 6.42 & 6.21 & 6.50 & 6.36 \\ +321 & & 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 & 7.05 & 6.92 & 7.39 & 7.35 & 7.22 & 7.07 & 6.97 & 6.59 & 6.78 \\ +322 & & 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 \\ +323 & & 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 \\ +324 & & 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 \\ +325 & & 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 \\ +326 & & 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 \\ +327 & & 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 \\ +328 & & 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 \\ +329 & & 6 & 56 & $^3B_{3g}$   & 3 & V & dou & 5.7 & & 5.51 & NEVPT2/AVTZ & N & & & & & & & & & 7.35 & & & & & & 6.34 & \\ +330 & & 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 \\ +331 & 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 & 2.57 & 2.55 & 2.56 & 2.70 & 2.68 & 2.38 & 2.47 & 2.50 & 2.49 \\ +332 & & 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 & 5.61 & 5.55 & 5.80 & 5.85 & 5.74 & 5.69 & 5.47 & 5.65 & 5.56 \\ +333 & & 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 & 5.90 & 5.93 & 5.90 & 5.87 & 6.12 & 6.11 & 5.72 & 5.87 & 5.53 & 5.70 \\ +334 & & 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 & 6.54 & 6.51 & 6.66 & 6.69 & 6.61 & 6.56 & 6.43 & 6.53 & 6.48 \\ +335 & & 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 & 6.66 & 6.61 & 6.79 & 6.84 & 6.74 & 6.68 & 6.48 & 6.64 & 6.56 \\ +336 & & 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 \\ +337 & & 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 & 3.66 & & & 3.46 & 3.50 & 3.55 & 3.57 & 3.39 & 3.52 & 3.17 & 3.35 \\ +338 & 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 & 2.24 & 2.23 & 2.32 & 2.42 & 2.39 & 2.16 & 2.24 & 2.05 & 2.15 \\ +339 &                               & 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 & 5.90 & 5.94 & 5.91 & 6.06 & 6.09 & 6.00 & 5.95 & 5.80 & 5.94 & 5.87 \\ +340 &                               & 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 & 6.50 & 6.51 & 6.48 & 6.53 & 6.69 & 6.69 & 6.40 & 6.57 & 5.98 & 6.28 \\ +341 &                               & 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 & 2.04 & 2.12 & 2.06 & 1.91 & 1.86 & 1.77 & 1.82 \\ +342 &                               & 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 & 3.40 & 3.43 & 3.45 & 3.32 & 3.45 & 3.07 & 3.26 \\ +343 &                               & 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 & 5.89 & 5.92 & 5.83 & 5.80 & 5.62 & 5.71 & 5.67 \\ +344 &                               & 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 & 1.98 & 1.97 & 2.01 & 2.17 & 2.14 & 1.85 & 1.92 & 1.80 & 1.86 \\ +345 & 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 & 5.69 & 5.69 & 5.65 & 5.72 & 5.73 & 5.73 & 5.52 & 5.72 & 5.61 & 5.67 \\ +346 & & 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 & 5.99 & 5.96 & 6.10 & 6.10 & 6.09 & 5.93 & 6.07 & 5.79 & 5.93 \\ +347 & & 5 & 56 & $^1A_2$  & 1 & R & p3s & 92.6 & & 6.14 & CCSDT/AVTZ & Y & & 6.18 & 6.07 & 6.45 & 6.18 & 6.22 & 6.17 & 6.15 & 6.14 & 6.32 & 6.26 & 6.19 & 6.21 & 6.15 & 6.03 & 6.09 \\ +348 & & 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 & 6.18 & 6.14 & 6.52 & 6.45 & 6.35 & 6.38 & 6.24 & 6.02 & 6.13 \\ +349 & & 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 & 6.25 & 6.40 & 6.39 & 6.38 & 6.27 & 6.35 & 6.14 & 6.25 \\ +350 & & 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 & 6.52 & 6.52 & 6.50 & 6.66 & 6.62 & 6.57 & 6.54 & 6.51 & 6.43 & 6.47 \\ +351 & & 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 & 7.33 & 7.31 & 7.29 & 7.47 & 7.40 & 7.35 & 7.36 & 7.34 & 7.18 & 7.26 \\ +352 & & 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 & 6.93 & 6.91 & 6.87 & 7.63 & 7.60 & 7.56 & 7.48 & 7.51 & 7.17 & 7.34 \\ +353 & & 5 & 56 & $^3B_2$  & 3 & V & ppi & 98.2 & & 3.92 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & 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 \\ +354 & & 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 \\ +355 & & 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 \\ +356 & & 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 \\ +357 & 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 & 2.08 & 2.05 & 2.18 & 2.29 & 2.26 & 2.02 & 2.08 & 1.86 & 1.97 \\ +358 & & 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 \\ +359 & 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 & 4.80 & 4.73 & 4.86 & 4.91 & 4.82 & 4.60 & 4.58 & 4.83 & 4.71 \\ +360 & & 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 & 4.74 & 5.03 & 5.14 & 5.01 & 4.89 & 4.69 & 4.99 & 4.84 \\ +361 & & 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 & 4.86 & 4.78 & 5.12 & 5.07 & 4.96 & 4.79 & 4.66 & 4.95 & 4.81 \\ +362 & & 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 & 5.85 & 5.82 & 5.78 & 5.62 & 5.64 & 5.72 & 5.36 & 5.83 & 5.78 & 5.81 \\ +363 & & 6 & 56 & $^1A_1^\prime$  & 1 & V & ppi & 90.4 & & 7.24 & CCSDT/AVTZ & Y & & 7.39 & 7.32 & 7.50 & & 7.34 & 7.28 & 7.27 & 7.24 & 7.21 & 7.31 & 7.32 & 7.01 & 7.18 & 6.78 & 6.98 \\ +364 & & 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 & 7.41 & 7.35 & 7.51 & 7.48 & 7.28 & 7.33 & 6.89 & 7.68 & 7.29 \\ +365 & & 6 & 56 & $^1E^{\prime\prime}$  & 1 & V & npi & 82.6 & & 7.78 & CCSDT/AVTZ & Y & & & 7.71 & & & 8.13 & 7.96 & & 7.79 & 8.17 & 8.20 & 8.08 & 7.93 & & & \\ +366 & & 6 & 56 & $^1E^\prime$  & 1 & V & ppi & 90.0 & 0.451 & 7.94 & CCSDT/AVTZ & Y & & 7.84 & 7.63 & & & 8.14 & 7.95 & & 7.92 & 7.98 & 8.07 & 7.99 & 7.77 & 7.65 & 7.88 & 7.77 \\ +367 & & 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 \\ +368 & & 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 \\ +369 & & 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 \\ +370 & & 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 \\ +371 & & 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 \\ +372 & & 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 \\ +373 & 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 & 7.61 & 7.65 & 7.40 & 7.45 & 7.38 & 7.23 & 7.18 & 7.84 & 7.51 \\ +374 &                               & 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 & 9.43 & 9.12 & 9.17 & 9.08 & 8.95 & 8.84 & 9.63 & 9.24 \\ +375 &                               & 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 & 9.97 & 10.00 & 9.76 & 9.82 & 9.74 & 9.59 & 9.52 & 10.22 & 9.87 \\ +376 &                               & 1 & 13 & $^3B_1$   & 3 & R & n3s & 98.1 & & 7.25 & exFCI/AVTZ & Y & & 6.92 & 6.91 & 7.18 & 7.24 & 7.20 & & & 7.28 & 7.10 & 7.15 & 7.07 & 6.95 & 6.86 & 7.41 & 7.14 \\ +377 &                               & 1 & 13 & $^3A_2$   & 3 & R & n3p & 98.0 & & 9.24 & exFCI/AVTZ & Y & & 8.91 & 8.77 & 9.19 & 9.21 & 9.20 & & & 9.26 & 9.09 & 9.07 & 8.97 & 8.85 & 8.72 & 9.43 & 9.08 \\ +378 & & 1 & 13 & $^3A_1$   & 3 & R & n3s & 98.2 & & 9.54 & exFCI/AVTZ & Y & & 9.30 & 9.20 & 9.45 & 9.51 & 9.49 & & & 9.56 & 9.43 & 9.48 & 9.39 & 9.28 & 9.15 & 9.70 & 9.43 \\ +\end{tabular} \ No newline at end of file diff --git a/static/data/abs/acetaldehyde_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6b63dbf0 --- /dev/null +++ b/static/data/abs/acetaldehyde_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5b476de4 --- /dev/null +++ b/static/data/abs/acetaldehyde_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false diff --git a/static/data/abs/acetaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c4dcaeaf --- /dev/null +++ b/static/data/abs/acetaldehyde_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.13 _ _ false diff --git a/static/data/abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4e5cd0d4 --- /dev/null +++ b/static/data/abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false diff --git a/static/data/abs/acetaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..04a99add --- /dev/null +++ b/static/data/abs/acetaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.07 _ _ false diff --git a/static/data/abs/acetaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2564f59f --- /dev/null +++ b/static/data/abs/acetaldehyde_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.20 _ _ false diff --git a/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c866b716 --- /dev/null +++ b/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.90 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.92 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false diff --git a/static/data/abs/acetone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..761256a7 --- /dev/null +++ b/static/data/abs/acetone_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.65 _ _ false diff --git a/static/data/abs/acetone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..965db0fb --- /dev/null +++ b/static/data/abs/acetone_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.60 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.60 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.65 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.74 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/acetone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/acetone_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ae9cb0d4 --- /dev/null +++ b/static/data/abs/acetone_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.37 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.33 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3da83a14 --- /dev/null +++ b/static/data/abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.34 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false diff --git a/static/data/abs/acetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/acetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b7479289 --- /dev/null +++ b/static/data/abs/acetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.64 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.61 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 _ _ false diff --git a/static/data/abs/acetone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/acetone_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ca650785 --- /dev/null +++ b/static/data/abs/acetone_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.64 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.43 _ _ false diff --git a/static/data/abs/acetylene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5ecdea7d --- /dev/null +++ b/static/data/abs/acetylene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false diff --git a/static/data/abs/acetylene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2d9cb586 --- /dev/null +++ b/static/data/abs/acetylene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.11 _ _ false diff --git a/static/data/abs/acetylene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/acetylene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..88f241a2 --- /dev/null +++ b/static/data/abs/acetylene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.58 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false diff --git a/static/data/abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0724fd64 --- /dev/null +++ b/static/data/abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.61 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false diff --git a/static/data/abs/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4f70e87d --- /dev/null +++ b/static/data/abs/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false diff --git a/static/data/abs/acetylene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/acetylene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6474a11e --- /dev/null +++ b/static/data/abs/acetylene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.33 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.58 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.37 _ _ false diff --git a/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d9dbdb40 --- /dev/null +++ b/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.82 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.57 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ true diff --git a/static/data/abs/acrolein_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6674812f --- /dev/null +++ b/static/data/abs/acrolein_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.89 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.15 _ _ false diff --git a/static/data/abs/acrolein_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..017fb3c3 --- /dev/null +++ b/static/data/abs/acrolein_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.01 _ _ true diff --git a/static/data/abs/acrolein_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..35d04d1b --- /dev/null +++ b/static/data/abs/acrolein_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.77 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.02 _ _ true diff --git a/static/data/abs/acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7886e34a --- /dev/null +++ b/static/data/abs/acrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.04 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.88 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.94 _ _ true diff --git a/static/data/abs/acrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/acrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..92d113be --- /dev/null +++ b/static/data/abs/acrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.08 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.16 _ _ true diff --git a/static/data/abs/acrolein_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f4034948 --- /dev/null +++ b/static/data/abs/acrolein_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.37 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.14 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.25 _ _ true diff --git a/static/data/abs/ammonia_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5c1396fe --- /dev/null +++ b/static/data/abs/ammonia_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.58 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};\pi \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.95 _ _ false diff --git a/static/data/abs/ammonia_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fbe3c808 --- /dev/null +++ b/static/data/abs/ammonia_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};\pi \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 9.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.93 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.27 _ _ false diff --git a/static/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3401a89f --- /dev/null +++ b/static/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 9.14 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.77 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.27 _ _ false diff --git a/static/data/abs/ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..71456332 --- /dev/null +++ b/static/data/abs/ammonia_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.42 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};\pi \rightarrow 3p) 7.93 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 9.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.23 _ _ false diff --git a/static/data/abs/ammonia_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/ammonia_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3115d9bb --- /dev/null +++ b/static/data/abs/ammonia_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};\pi \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 9.19 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.85 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.36 _ _ false diff --git a/static/data/abs/ammonia_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ammonia_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1e5a7d8b --- /dev/null +++ b/static/data/abs/ammonia_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 9.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.83 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.34 _ _ false diff --git a/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..35f79b82 --- /dev/null +++ b/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/benzene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3b6a92af --- /dev/null +++ b/static/data/abs/benzene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3p) 6.54 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.16 _ _ false diff --git a/static/data/abs/benzene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..45521d68 --- /dev/null +++ b/static/data/abs/benzene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3p) 6.79 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.33 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.42 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false diff --git a/static/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..25385ce9 --- /dev/null +++ b/static/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3p) 6.54 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.14 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false diff --git a/static/data/abs/benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..798addf5 --- /dev/null +++ b/static/data/abs/benzene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3p) 6.51 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.05 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/benzene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/benzene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..03a04e19 --- /dev/null +++ b/static/data/abs/benzene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.23 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false diff --git a/static/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b0c19f26 --- /dev/null +++ b/static/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.10 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false diff --git a/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3b04611f --- /dev/null +++ b/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.12 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.46 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.09 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3p) 6.06 _ _ false diff --git a/static/data/abs/butadiene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..250d6aad --- /dev/null +++ b/static/data/abs/butadiene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.34 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/butadiene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..29e8db1f --- /dev/null +++ b/static/data/abs/butadiene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.79 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false diff --git a/static/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e56d0699 --- /dev/null +++ b/static/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.88 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.74 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false diff --git a/static/data/abs/butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..676fee7b --- /dev/null +++ b/static/data/abs/butadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.23 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.78 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.74 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3p) 6.42 _ _ false diff --git a/static/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0a099f2c --- /dev/null +++ b/static/data/abs/butadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.54 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.37 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.88 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3p) 6.51 _ _ false diff --git a/static/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..81de37b0 --- /dev/null +++ b/static/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.49 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3p) 6.47 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..00659f55 --- /dev/null +++ b/static/data/abs/carbon_monoxide_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.51 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.02 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.55 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.76 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..11d12e90 --- /dev/null +++ b/static/data/abs/carbon_monoxide_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.63 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.29 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.80 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 12.01 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.78 _ _ false diff --git a/static/data/abs/carbon_monoxide_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3c6269c1 --- /dev/null +++ b/static/data/abs/carbon_monoxide_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.67 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.25 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.75 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.96 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.53 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.59 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.59 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.22 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.77 _ _ false diff --git a/static/data/abs/carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..947046d2 --- /dev/null +++ b/static/data/abs/carbon_monoxide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.59 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.84 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.97 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.39 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.93 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 12.13 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.54 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.30 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.99 _ _ false diff --git a/static/data/abs/carbon_monoxide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..09d74250 --- /dev/null +++ b/static/data/abs/carbon_monoxide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.75 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.14 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.52 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 12.04 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 12.25 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.63 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.41 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.40 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.08 _ _ false diff --git a/static/data/abs/carbon_monoxide_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e1d7730a --- /dev/null +++ b/static/data/abs/carbon_monoxide_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.68 _ _ false + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.24 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.40 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.32 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.81 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 12.03 _ _ false + 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.52 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.60 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.20 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.86 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b7902125 --- /dev/null +++ b/static/data/abs/carbonylfluoride_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.32 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..600543e1 --- /dev/null +++ b/static/data/abs/carbonylfluoride_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/carbonylfluoride_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2b7f40dc --- /dev/null +++ b/static/data/abs/carbonylfluoride_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.21 _ _ false diff --git a/static/data/abs/carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..728ad375 --- /dev/null +++ b/static/data/abs/carbonylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.81 _ _ false diff --git a/static/data/abs/carbonylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a25a5f22 --- /dev/null +++ b/static/data/abs/carbonylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.05 _ _ false diff --git a/static/data/abs/carbonylfluoride_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7ef56630 --- /dev/null +++ b/static/data/abs/carbonylfluoride_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbonylfluoride +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 7.24 _ _ false diff --git a/static/data/abs/ccl2_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..da64e9cc --- /dev/null +++ b/static/data/abs/ccl2_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.41 _ _ false diff --git a/static/data/abs/ccl2_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ec6cd158 --- /dev/null +++ b/static/data/abs/ccl2_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.36 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.27 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 0.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.17 _ _ false diff --git a/static/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..039d04ac --- /dev/null +++ b/static/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.46 _ _ false diff --git a/static/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2537b13b --- /dev/null +++ b/static/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.06 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false diff --git a/static/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a3c68c7d --- /dev/null +++ b/static/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.58 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.48 _ _ false diff --git a/static/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..222038b9 --- /dev/null +++ b/static/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{CCl2} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.67 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.61 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.27 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.59 _ _ false diff --git a/static/data/abs/cclf_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0c959a40 --- /dev/null +++ b/static/data/abs/cclf_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.56 _ _ false diff --git a/static/data/abs/cclf_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..70b760e1 --- /dev/null +++ b/static/data/abs/cclf_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.34 _ _ false diff --git a/static/data/abs/cclf_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cclf_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..49d00f30 --- /dev/null +++ b/static/data/abs/cclf_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.61 _ _ false diff --git a/static/data/abs/cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ccf47bd3 --- /dev/null +++ b/static/data/abs/cclf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.39 _ _ false diff --git a/static/data/abs/cclf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5db46c81 --- /dev/null +++ b/static/data/abs/cclf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.54 _ _ false diff --git a/static/data/abs/cclf_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b75a6be8 --- /dev/null +++ b/static/data/abs/cclf_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CClF} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.63 _ _ false diff --git a/static/data/abs/cf2_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..47950cad --- /dev/null +++ b/static/data/abs/cf2_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.08 _ _ false diff --git a/static/data/abs/cf2_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8f1a61b1 --- /dev/null +++ b/static/data/abs/cf2_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.47 _ _ false diff --git a/static/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3763235b --- /dev/null +++ b/static/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.13 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.79 _ _ false diff --git a/static/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aeaf6e68 --- /dev/null +++ b/static/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.64 _ _ false diff --git a/static/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7a533da6 --- /dev/null +++ b/static/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.05 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.74 _ _ false diff --git a/static/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..103a06f8 --- /dev/null +++ b/static/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{CF2} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.84 _ _ false diff --git a/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..931cead9 --- /dev/null +++ b/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32233d48 --- /dev/null +++ b/static/data/abs/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a391c023 --- /dev/null +++ b/static/data/abs/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e8a51bdd --- /dev/null +++ b/static/data/abs/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false diff --git a/static/data/abs/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..03ff1548 --- /dev/null +++ b/static/data/abs/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.18 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e5c9467 --- /dev/null +++ b/static/data/abs/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false diff --git a/static/data/abs/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3a25ae61 --- /dev/null +++ b/static/data/abs/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..10b9d25b --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d3a55b46 --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0ab21365 --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b13e1d08 --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1596167d --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4704f244 --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.19 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b92e7e57 --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false diff --git a/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4e271a39 --- /dev/null +++ b/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false diff --git a/static/data/abs/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ce7212a6 --- /dev/null +++ b/static/data/abs/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ false diff --git a/static/data/abs/cyanogen_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8580808c --- /dev/null +++ b/static/data/abs/cyanogen_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false diff --git a/static/data/abs/cyanogen_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6617e477 --- /dev/null +++ b/static/data/abs/cyanogen_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false diff --git a/static/data/abs/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1fd8e4be --- /dev/null +++ b/static/data/abs/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false diff --git a/static/data/abs/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..77205571 --- /dev/null +++ b/static/data/abs/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.01 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/static/data/abs/cyanogen_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..67719a2d --- /dev/null +++ b/static/data/abs/cyanogen_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false diff --git a/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b3ae2157 --- /dev/null +++ b/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.63 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.57 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d44031fc --- /dev/null +++ b/static/data/abs/cyclopentadiene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ true diff --git a/static/data/abs/cyclopentadiene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..62ea51d5 --- /dev/null +++ b/static/data/abs/cyclopentadiene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.04 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.52 _ _ false diff --git a/static/data/abs/cyclopentadiene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b98c500a --- /dev/null +++ b/static/data/abs/cyclopentadiene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.58 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.80 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.39 _ _ false diff --git a/static/data/abs/cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..25e53350 --- /dev/null +++ b/static/data/abs/cyclopentadiene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.84 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.60 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.97 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.42 _ _ false diff --git a/static/data/abs/cyclopentadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..28e2e662 --- /dev/null +++ b/static/data/abs/cyclopentadiene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.54 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.62 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.52 _ _ false diff --git a/static/data/abs/cyclopentadiene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..48dea51f --- /dev/null +++ b/static/data/abs/cyclopentadiene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.50 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.58 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.15 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.48 _ _ false diff --git a/static/data/abs/cyclopropene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6c60d57a --- /dev/null +++ b/static/data/abs/cyclopropene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/static/data/abs/cyclopropene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ccabbda6 --- /dev/null +++ b/static/data/abs/cyclopropene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 6.42 _ _ false diff --git a/static/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..286034a5 --- /dev/null +++ b/static/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 6.60 _ _ false diff --git a/static/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8293f2eb --- /dev/null +++ b/static/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 6.56 _ _ false diff --git a/static/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..36eb67f9 --- /dev/null +++ b/static/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 6.71 _ _ false diff --git a/static/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0fb9d7ca --- /dev/null +++ b/static/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.01 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 6.69 _ _ false diff --git a/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..65ab257a --- /dev/null +++ b/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.41 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.65 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2e9d7d56 --- /dev/null +++ b/static/data/abs/cyclopropenethione_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fba8f829 --- /dev/null +++ b/static/data/abs/cyclopropenethione_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.30 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..66cc6606 --- /dev/null +++ b/static/data/abs/cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 _ _ false diff --git a/static/data/abs/cyclopropenethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a9d244f1 --- /dev/null +++ b/static/data/abs/cyclopropenethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.36 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 5.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/cyclopropenethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..49847f0a --- /dev/null +++ b/static/data/abs/cyclopropenethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false diff --git a/static/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2f6d2938 --- /dev/null +++ b/static/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.52 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 _ _ false diff --git a/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1e6eb1ac --- /dev/null +++ b/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.64 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.33 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.17 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/cyclopropenone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3665c3eb --- /dev/null +++ b/static/data/abs/cyclopropenone_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9165b62e --- /dev/null +++ b/static/data/abs/cyclopropenone_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.19 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.93 _ _ false diff --git a/static/data/abs/cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5b7feb1f --- /dev/null +++ b/static/data/abs/cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.22 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.86 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ false diff --git a/static/data/abs/cyclopropenone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e0939642 --- /dev/null +++ b/static/data/abs/cyclopropenone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ false diff --git a/static/data/abs/cyclopropenone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..71e8a7c6 --- /dev/null +++ b/static/data/abs/cyclopropenone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.36 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false diff --git a/static/data/abs/cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5b361235 --- /dev/null +++ b/static/data/abs/cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4e552bbb --- /dev/null +++ b/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/diacetylene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f3afed0a --- /dev/null +++ b/static/data/abs/diacetylene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false diff --git a/static/data/abs/diacetylene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..93ef20bb --- /dev/null +++ b/static/data/abs/diacetylene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false diff --git a/static/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..058c7fd1 --- /dev/null +++ b/static/data/abs/diacetylene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false diff --git a/static/data/abs/diacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..813c4735 --- /dev/null +++ b/static/data/abs/diacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false diff --git a/static/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fb4dde67 --- /dev/null +++ b/static/data/abs/diacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..044d573b --- /dev/null +++ b/static/data/abs/diacetylene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false diff --git a/static/data/abs/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..42828616 --- /dev/null +++ b/static/data/abs/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.10 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/static/data/abs/diazomethane_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e3ed7003 --- /dev/null +++ b/static/data/abs/diazomethane_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.03 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.64 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.14 _ _ false diff --git a/static/data/abs/diazomethane_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..41dba793 --- /dev/null +++ b/static/data/abs/diazomethane_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.54 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.04 _ _ false diff --git a/static/data/abs/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ab662cf9 --- /dev/null +++ b/static/data/abs/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.60 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.91 _ _ false diff --git a/static/data/abs/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b205be10 --- /dev/null +++ b/static/data/abs/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.71 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.02 _ _ false diff --git a/static/data/abs/diazomethane_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b2e1bc17 --- /dev/null +++ b/static/data/abs/diazomethane_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.71 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.61 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.01 _ _ false diff --git a/static/data/abs/difluorodiazieine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazieine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9b03d67e --- /dev/null +++ b/static/data/abs/difluorodiazieine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazieine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.19 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false diff --git a/static/data/abs/difluorodiazieine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazieine_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..38f68fd3 --- /dev/null +++ b/static/data/abs/difluorodiazieine_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazieine +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 2.89 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false diff --git a/static/data/abs/difluorodiazieine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazieine_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1f7e9e6e --- /dev/null +++ b/static/data/abs/difluorodiazieine_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazieine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false diff --git a/static/data/abs/difluorodiazieine_CC2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazieine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..63689ae1 --- /dev/null +++ b/static/data/abs/difluorodiazieine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazieine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.19 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.29 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false diff --git a/static/data/abs/difluorodiazieine_CC3_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazieine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..16734cd8 --- /dev/null +++ b/static/data/abs/difluorodiazieine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazieine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 93.1 0.002 false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.02 91.4 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.50 93.3 0.026 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 98.2 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 98.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.4 _ false diff --git a/static/data/abs/difluorodiazieine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazieine_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..606fe84d --- /dev/null +++ b/static/data/abs/difluorodiazieine_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Difluorodiazieine +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.55 _ _ false diff --git a/static/data/abs/difluorodiazieine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazieine_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7ad218d0 --- /dev/null +++ b/static/data/abs/difluorodiazieine_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazieine +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.17 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false diff --git a/static/data/abs/difluorodiazieine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazieine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7aa36415 --- /dev/null +++ b/static/data/abs/difluorodiazieine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Difluorodiazieine +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.55 _ _ false diff --git a/static/data/abs/difluorodiazieine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazieine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0fb195d2 --- /dev/null +++ b/static/data/abs/difluorodiazieine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazieine +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.69 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false diff --git a/static/data/abs/difluorodiazieine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazieine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..63118ec6 --- /dev/null +++ b/static/data/abs/difluorodiazieine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazieine +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.46 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.17 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false diff --git a/static/data/abs/difluorodiazieine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazieine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c8d0fbd2 --- /dev/null +++ b/static/data/abs/difluorodiazieine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazieine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.65 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false diff --git a/static/data/abs/difluorodiazieine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazieine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6602c556 --- /dev/null +++ b/static/data/abs/difluorodiazieine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazieine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.77 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false diff --git a/static/data/abs/difluorodiazieine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazieine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b994a097 --- /dev/null +++ b/static/data/abs/difluorodiazieine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazieine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.29 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.95 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false diff --git a/static/data/abs/difluorodiazieine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazieine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e51cba41 --- /dev/null +++ b/static/data/abs/difluorodiazieine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazieine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.82 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ false diff --git a/static/data/abs/difluorodiazieine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazieine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c6249447 --- /dev/null +++ b/static/data/abs/difluorodiazieine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Difluorodiazieine +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/difluorodiazieine_TBE_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazieine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..41c9716f --- /dev/null +++ b/static/data/abs/difluorodiazieine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Difluorodiazieine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# set : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false diff --git a/static/data/abs/dinitrogen_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3f9c7105 --- /dev/null +++ b/static/data/abs/dinitrogen_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.35 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.06 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.16 _ _ false diff --git a/static/data/abs/dinitrogen_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..20b77c30 --- /dev/null +++ b/static/data/abs/dinitrogen_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.59 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.56 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.38 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.64 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.49 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.83 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.23 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.13 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false diff --git a/static/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b36bd7c5 --- /dev/null +++ b/static/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.75 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.06 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.37 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.12 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.97 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.33 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.35 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false diff --git a/static/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e25fe3cd --- /dev/null +++ b/static/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.36 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.50 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.45 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.25 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.82 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.41 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.28 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.24 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.09 _ _ false diff --git a/static/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ed556489 --- /dev/null +++ b/static/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.55 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.24 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.63 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.33 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.64 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.41 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 14.03 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.49 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.43 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.21 _ _ false diff --git a/static/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33edb349 --- /dev/null +++ b/static/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.69 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.16 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.47 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.23 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.98 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.49 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.40 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.37 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false diff --git a/static/data/abs/ethylene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c3e2f223 --- /dev/null +++ b/static/data/abs/ethylene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3p) 7.36 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false diff --git a/static/data/abs/ethylene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f7e2701e --- /dev/null +++ b/static/data/abs/ethylene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.88 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.04 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3p) 7.26 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false diff --git a/static/data/abs/ethylene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dff47a3a --- /dev/null +++ b/static/data/abs/ethylene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.98 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3p) 7.31 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.02 _ _ false diff --git a/static/data/abs/ethylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/ethylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5371c3e8 --- /dev/null +++ b/static/data/abs/ethylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.88 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.06 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false diff --git a/static/data/abs/ethylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/ethylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8191e853 --- /dev/null +++ b/static/data/abs/ethylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3p) 7.48 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.98 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.14 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3p) 7.41 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.12 _ _ false diff --git a/static/data/abs/ethylene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..34e4b5ab --- /dev/null +++ b/static/data/abs/ethylene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3p) 7.44 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.00 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.11 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3p) 7.37 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 _ _ false diff --git a/static/data/abs/formaldehyde_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e7af5c45 --- /dev/null +++ b/static/data/abs/formaldehyde_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.21 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 8.66 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 9.20 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false diff --git a/static/data/abs/formaldehyde_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..17aa64a7 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.19 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 8.63 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 9.22 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.03 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.92 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 8.40 _ _ false diff --git a/static/data/abs/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc8102ea --- /dev/null +++ b/static/data/abs/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.93 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.88 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 8.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 9.41 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.76 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.77 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.81 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 8.69 _ _ false diff --git a/static/data/abs/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7ecbe4d5 --- /dev/null +++ b/static/data/abs/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.88 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.83 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.83 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 8.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 9.11 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.45 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.80 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.73 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.78 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 8.49 _ _ false diff --git a/static/data/abs/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8e1e5742 --- /dev/null +++ b/static/data/abs/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 8.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 9.31 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.62 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.97 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.90 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.96 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 8.66 _ _ false diff --git a/static/data/abs/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..25733929 --- /dev/null +++ b/static/data/abs/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 8.53 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 9.45 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.02 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.93 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.00 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 8.78 _ _ false diff --git a/static/data/abs/formamide_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c7734a63 --- /dev/null +++ b/static/data/abs/formamide_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formamide +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false diff --git a/static/data/abs/formamide_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d582c141 --- /dev/null +++ b/static/data/abs/formamide_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ false diff --git a/static/data/abs/formamide_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/formamide_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d9110316 --- /dev/null +++ b/static/data/abs/formamide_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false diff --git a/static/data/abs/formamide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/formamide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c2627a7c --- /dev/null +++ b/static/data/abs/formamide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/formamide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..41fb9652 --- /dev/null +++ b/static/data/abs/formamide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false diff --git a/static/data/abs/formamide_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/formamide_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..45b01b58 --- /dev/null +++ b/static/data/abs/formamide_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false diff --git a/static/data/abs/formylfluoride_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2ae5d70c --- /dev/null +++ b/static/data/abs/formylfluoride_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false diff --git a/static/data/abs/formylfluoride_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..db93917b --- /dev/null +++ b/static/data/abs/formylfluoride_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A^\prime 1 3 A{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/formylfluoride_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cbd02704 --- /dev/null +++ b/static/data/abs/formylfluoride_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A^\prime 1 3 A{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.80 _ _ false diff --git a/static/data/abs/formylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a9c2b04e --- /dev/null +++ b/static/data/abs/formylfluoride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A^\prime 1 3 A{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/formylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..25427f9d --- /dev/null +++ b/static/data/abs/formylfluoride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A^\prime 1 3 A{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false diff --git a/static/data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..53e0e0f7 --- /dev/null +++ b/static/data/abs/formylfluoride_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Formylfluoride +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A^\prime 1 3 A{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.85 _ _ false diff --git a/static/data/abs/furan_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/furan_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8ab696c1 --- /dev/null +++ b/static/data/abs/furan_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.49 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.45 _ _ false diff --git a/static/data/abs/furan_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/furan_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..579d39e3 --- /dev/null +++ b/static/data/abs/furan_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Furan +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/furan_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32f359fe --- /dev/null +++ b/static/data/abs/furan_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.86 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.05 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.26 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/furan_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/furan_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bb1e59c2 --- /dev/null +++ b/static/data/abs/furan_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.67 _ _ false diff --git a/static/data/abs/furan_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/furan_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..41f7901f --- /dev/null +++ b/static/data/abs/furan_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.18 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.90 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.28 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.68 _ _ false diff --git a/static/data/abs/furan_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/furan_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f4b2bcbe --- /dev/null +++ b/static/data/abs/furan_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.26 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.78 _ _ false diff --git a/static/data/abs/furan_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/furan_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f3a330f2 --- /dev/null +++ b/static/data/abs/furan_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.94 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.73 _ _ false diff --git a/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..51df5f7c --- /dev/null +++ b/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.26 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.86 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.40 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false diff --git a/static/data/abs/glyoxal_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8b4ce8c2 --- /dev/null +++ b/static/data/abs/glyoxal_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 7.26 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.74 _ _ false diff --git a/static/data/abs/glyoxal_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..87142244 --- /dev/null +++ b/static/data/abs/glyoxal_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.90 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.60 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false diff --git a/static/data/abs/glyoxal_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..82b842d7 --- /dev/null +++ b/static/data/abs/glyoxal_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.11 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.57 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.72 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/glyoxal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a48afdfc --- /dev/null +++ b/static/data/abs/glyoxal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.51 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false diff --git a/static/data/abs/glyoxal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0a652260 --- /dev/null +++ b/static/data/abs/glyoxal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 7.20 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.80 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/glyoxal_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ab994306 --- /dev/null +++ b/static/data/abs/glyoxal_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.21 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 7.22 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.78 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ false diff --git a/static/data/abs/hccl_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a35a9eb6 --- /dev/null +++ b/static/data/abs/hccl_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 1.98 _ _ false diff --git a/static/data/abs/hccl_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f38d7902 --- /dev/null +++ b/static/data/abs/hccl_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 1.65 _ _ false diff --git a/static/data/abs/hccl_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hccl_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..752aa0e4 --- /dev/null +++ b/static/data/abs/hccl_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.01 _ _ false diff --git a/static/data/abs/hccl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..633abc20 --- /dev/null +++ b/static/data/abs/hccl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 1.88 _ _ false diff --git a/static/data/abs/hccl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ddadf7ec --- /dev/null +++ b/static/data/abs/hccl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.01 _ _ false diff --git a/static/data/abs/hccl_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..81af5e19 --- /dev/null +++ b/static/data/abs/hccl_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCCl} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.06 _ _ false diff --git a/static/data/abs/hcf_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..80ec28f5 --- /dev/null +++ b/static/data/abs/hcf_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.50 _ _ false diff --git a/static/data/abs/hcf_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..df075b20 --- /dev/null +++ b/static/data/abs/hcf_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.19 _ _ false diff --git a/static/data/abs/hcf_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hcf_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..46526fe2 --- /dev/null +++ b/static/data/abs/hcf_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.53 _ _ false diff --git a/static/data/abs/hcf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9f4f86fa --- /dev/null +++ b/static/data/abs/hcf_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.38 _ _ false diff --git a/static/data/abs/hcf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e50a951 --- /dev/null +++ b/static/data/abs/hcf_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.51 _ _ false diff --git a/static/data/abs/hcf_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..57c35a62 --- /dev/null +++ b/static/data/abs/hcf_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HCF} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.58 _ _ false diff --git a/static/data/abs/hcp_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..506f35dd --- /dev/null +++ b/static/data/abs/hcp_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/static/data/abs/hcp_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5ac4c788 --- /dev/null +++ b/static/data/abs/hcp_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false diff --git a/static/data/abs/hcp_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hcp_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3caab955 --- /dev/null +++ b/static/data/abs/hcp_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false diff --git a/static/data/abs/hcp_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..734a4bfc --- /dev/null +++ b/static/data/abs/hcp_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/static/data/abs/hcp_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc74d1e7 --- /dev/null +++ b/static/data/abs/hcp_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false diff --git a/static/data/abs/hcp_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7febc498 --- /dev/null +++ b/static/data/abs/hcp_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : \ce{HCP} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false diff --git a/static/data/abs/hpo_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c5093144 --- /dev/null +++ b/static/data/abs/hpo_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fd083bb0 --- /dev/null +++ b/static/data/abs/hpo_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.44 _ _ false diff --git a/static/data/abs/hpo_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hpo_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e010a9aa --- /dev/null +++ b/static/data/abs/hpo_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.62 _ _ false diff --git a/static/data/abs/hpo_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..914aecf0 --- /dev/null +++ b/static/data/abs/hpo_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.39 _ _ false diff --git a/static/data/abs/hpo_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2f22d539 --- /dev/null +++ b/static/data/abs/hpo_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.57 _ _ false diff --git a/static/data/abs/hpo_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cea7c733 --- /dev/null +++ b/static/data/abs/hpo_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPO} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.68 _ _ false diff --git a/static/data/abs/hps_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hps_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f4f0bec8 --- /dev/null +++ b/static/data/abs/hps_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.60 _ _ false diff --git a/static/data/abs/hps_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..243c8f7c --- /dev/null +++ b/static/data/abs/hps_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.39 _ _ false diff --git a/static/data/abs/hps_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hps_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5fc05af3 --- /dev/null +++ b/static/data/abs/hps_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false diff --git a/static/data/abs/hps_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6e09fb9a --- /dev/null +++ b/static/data/abs/hps_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.60 _ _ false diff --git a/static/data/abs/hps_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aa0ad0df --- /dev/null +++ b/static/data/abs/hps_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/static/data/abs/hps_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..79af846b --- /dev/null +++ b/static/data/abs/hps_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HPS} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.79 _ _ false diff --git a/static/data/abs/hsif_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7eaf9dee --- /dev/null +++ b/static/data/abs/hsif_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ac9ea7a6 --- /dev/null +++ b/static/data/abs/hsif_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.78 _ _ false diff --git a/static/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ad59d707 --- /dev/null +++ b/static/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.21 _ _ false diff --git a/static/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4159e615 --- /dev/null +++ b/static/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.12 _ _ false diff --git a/static/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..312d82c1 --- /dev/null +++ b/static/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.22 _ _ false diff --git a/static/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8310a141 --- /dev/null +++ b/static/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{HSiF} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.24 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3466ae41 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.85 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..87fe4f51 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.73 _ _ false diff --git a/static/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a93be4fc --- /dev/null +++ b/static/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.97 _ _ false diff --git a/static/data/abs/hydrogen_chloride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c16a8e79 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8b5f9beb --- /dev/null +++ b/static/data/abs/hydrogen_chloride_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ca2198b4 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e90b44d6 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.28 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b59c0d25 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.61 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f55e1327 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..34fa1355 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dd9aed40 --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.39 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.05 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..895345fc --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.37 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false diff --git a/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..419818be --- /dev/null +++ b/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.61 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.57 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false diff --git a/static/data/abs/imidazole_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1243ec79 --- /dev/null +++ b/static/data/abs/imidazole_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.72 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.91 _ _ true diff --git a/static/data/abs/imidazole_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a72448ab --- /dev/null +++ b/static/data/abs/imidazole_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.96 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.53 _ _ false diff --git a/static/data/abs/imidazole_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3afa8c38 --- /dev/null +++ b/static/data/abs/imidazole_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.83 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false diff --git a/static/data/abs/imidazole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/imidazole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..00e644bc --- /dev/null +++ b/static/data/abs/imidazole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.84 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.82 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/imidazole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/imidazole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ec15404d --- /dev/null +++ b/static/data/abs/imidazole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.54 _ _ false diff --git a/static/data/abs/imidazole_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3874a8ec --- /dev/null +++ b/static/data/abs/imidazole_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.90 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.55 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.57 _ _ false diff --git a/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32469225 --- /dev/null +++ b/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false diff --git a/static/data/abs/isobutene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0161e78a --- /dev/null +++ b/static/data/abs/isobutene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.01 _ _ false diff --git a/static/data/abs/isobutene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e5b980f8 --- /dev/null +++ b/static/data/abs/isobutene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false diff --git a/static/data/abs/isobutene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/isobutene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6bd58567 --- /dev/null +++ b/static/data/abs/isobutene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.58 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/isobutene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/isobutene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..20d2771d --- /dev/null +++ b/static/data/abs/isobutene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.62 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false diff --git a/static/data/abs/isobutene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/isobutene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d867affb --- /dev/null +++ b/static/data/abs/isobutene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.19 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false diff --git a/static/data/abs/isobutene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/isobutene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7306196a --- /dev/null +++ b/static/data/abs/isobutene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.69 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false diff --git a/static/data/abs/ketene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ae6bd405 --- /dev/null +++ b/static/data/abs/ketene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.20 _ _ false diff --git a/static/data/abs/ketene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bd209d97 --- /dev/null +++ b/static/data/abs/ketene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.39 _ _ false diff --git a/static/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2fc9315b --- /dev/null +++ b/static/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.09 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.22 _ _ false diff --git a/static/data/abs/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cdf76f67 --- /dev/null +++ b/static/data/abs/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.13 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.31 _ _ false diff --git a/static/data/abs/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..41468c0b --- /dev/null +++ b/static/data/abs/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.25 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.42 _ _ false diff --git a/static/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d5212050 --- /dev/null +++ b/static/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.02 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false diff --git a/static/data/abs/methanimine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d1c198c7 --- /dev/null +++ b/static/data/abs/methanimine_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/methanimine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ed4a4946 --- /dev/null +++ b/static/data/abs/methanimine_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false diff --git a/static/data/abs/methanimine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/methanimine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2fe15b42 --- /dev/null +++ b/static/data/abs/methanimine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.81 _ _ false diff --git a/static/data/abs/methanimine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/methanimine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ac3895d9 --- /dev/null +++ b/static/data/abs/methanimine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.72 _ _ false diff --git a/static/data/abs/methanimine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/methanimine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8c1c57c0 --- /dev/null +++ b/static/data/abs/methanimine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/methanimine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/methanimine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ef0f28ff --- /dev/null +++ b/static/data/abs/methanimine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.90 _ _ false diff --git a/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..306a92a3 --- /dev/null +++ b/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.26 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.78 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..209c699c --- /dev/null +++ b/static/data/abs/methylenecyclopropene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.45 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ true diff --git a/static/data/abs/methylenecyclopropene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..db9e9185 --- /dev/null +++ b/static/data/abs/methylenecyclopropene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.54 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.05 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false diff --git a/static/data/abs/methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..65ce8b30 --- /dev/null +++ b/static/data/abs/methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/static/data/abs/methylenecyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6d903e96 --- /dev/null +++ b/static/data/abs/methylenecyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.50 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false diff --git a/static/data/abs/methylenecyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..66f2b1a2 --- /dev/null +++ b/static/data/abs/methylenecyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/static/data/abs/methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..85793aef --- /dev/null +++ b/static/data/abs/methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.13 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..27ba7df0 --- /dev/null +++ b/static/data/abs/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 6.02 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..24415d47 --- /dev/null +++ b/static/data/abs/nitrosomethane_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.01 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.49 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ false diff --git a/static/data/abs/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8fa69912 --- /dev/null +++ b/static/data/abs/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.07 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.28 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false diff --git a/static/data/abs/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d021d67c --- /dev/null +++ b/static/data/abs/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.11 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6a854918 --- /dev/null +++ b/static/data/abs/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.04 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.48 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.28 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false diff --git a/static/data/abs/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..51d295b5 --- /dev/null +++ b/static/data/abs/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.12 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.45 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.36 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false diff --git a/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..49e6c450 --- /dev/null +++ b/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false diff --git a/static/data/abs/propynal_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5f62d025 --- /dev/null +++ b/static/data/abs/propynal_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/static/data/abs/propynal_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..28dbed2c --- /dev/null +++ b/static/data/abs/propynal_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ false diff --git a/static/data/abs/propynal_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/propynal_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1cdcad53 --- /dev/null +++ b/static/data/abs/propynal_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ false diff --git a/static/data/abs/propynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/propynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5a994058 --- /dev/null +++ b/static/data/abs/propynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false diff --git a/static/data/abs/propynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/propynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..88155cb4 --- /dev/null +++ b/static/data/abs/propynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/propynal_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/propynal_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..490317a8 --- /dev/null +++ b/static/data/abs/propynal_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ false diff --git a/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..78d9d236 --- /dev/null +++ b/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false diff --git a/static/data/abs/pyrazine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..eb31beb3 --- /dev/null +++ b/static/data/abs/pyrazine_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.74 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.21 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 7.52 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.02 _ _ true diff --git a/static/data/abs/pyrazine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..69df78a5 --- /dev/null +++ b/static/data/abs/pyrazine_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 7.04 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.30 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.50 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.66 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false diff --git a/static/data/abs/pyrazine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1f8c34c0 --- /dev/null +++ b/static/data/abs/pyrazine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.66 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.22 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/pyrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e77f82e8 --- /dev/null +++ b/static/data/abs/pyrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.82 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.22 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false diff --git a/static/data/abs/pyrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cc46eb43 --- /dev/null +++ b/static/data/abs/pyrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.99 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.11 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.33 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.58 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/pyrazine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..74699118 --- /dev/null +++ b/static/data/abs/pyrazine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.89 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.27 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.47 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..16e1dac8 --- /dev/null +++ b/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.67 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/pyridazine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..25c6dabd --- /dev/null +++ b/static/data/abs/pyridazine_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ false diff --git a/static/data/abs/pyridazine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9c1085e3 --- /dev/null +++ b/static/data/abs/pyridazine_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.19 _ _ false diff --git a/static/data/abs/pyridazine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b469a995 --- /dev/null +++ b/static/data/abs/pyridazine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.14 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false diff --git a/static/data/abs/pyridazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1323d1d3 --- /dev/null +++ b/static/data/abs/pyridazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false diff --git a/static/data/abs/pyridazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c3545f8a --- /dev/null +++ b/static/data/abs/pyridazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false diff --git a/static/data/abs/pyridazine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..871811f9 --- /dev/null +++ b/static/data/abs/pyridazine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.41 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f9d030f2 --- /dev/null +++ b/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.21 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false diff --git a/static/data/abs/pyridine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0ca28f4e --- /dev/null +++ b/static/data/abs/pyridine_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.47 _ _ false diff --git a/static/data/abs/pyridine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..643f3e56 --- /dev/null +++ b/static/data/abs/pyridine_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 7.13 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.64 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.43 _ _ false diff --git a/static/data/abs/pyridine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d89b7552 --- /dev/null +++ b/static/data/abs/pyridine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.73 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.62 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.45 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false diff --git a/static/data/abs/pyridine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/pyridine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dfe557e2 --- /dev/null +++ b/static/data/abs/pyridine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.85 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/pyridine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/pyridine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1d54912e --- /dev/null +++ b/static/data/abs/pyridine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 7.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.58 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.49 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.43 _ _ false diff --git a/static/data/abs/pyridine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c9c1db25 --- /dev/null +++ b/static/data/abs/pyridine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.42 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1b1d2fdf --- /dev/null +++ b/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/pyrimidine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c972af1c --- /dev/null +++ b/static/data/abs/pyrimidine_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.89 _ _ false diff --git a/static/data/abs/pyrimidine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fb8fb0a3 --- /dev/null +++ b/static/data/abs/pyrimidine_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.05 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false diff --git a/static/data/abs/pyrimidine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c649b732 --- /dev/null +++ b/static/data/abs/pyrimidine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.67 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.13 _ _ false diff --git a/static/data/abs/pyrimidine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..13bb5412 --- /dev/null +++ b/static/data/abs/pyrimidine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false diff --git a/static/data/abs/pyrimidine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..42dc7fdb --- /dev/null +++ b/static/data/abs/pyrimidine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/static/data/abs/pyrimidine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bab9a04a --- /dev/null +++ b/static/data/abs/pyrimidine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.90 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false diff --git a/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ce50e2a4 --- /dev/null +++ b/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.14 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.69 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.84 _ _ false diff --git a/static/data/abs/pyrrole_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5d73bf3c --- /dev/null +++ b/static/data/abs/pyrrole_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.26 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.85 _ _ false diff --git a/static/data/abs/pyrrole_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..67eb5ccc --- /dev/null +++ b/static/data/abs/pyrrole_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.54 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.23 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.29 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.10 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.51 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false diff --git a/static/data/abs/pyrrole_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..777a0829 --- /dev/null +++ b/static/data/abs/pyrrole_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.36 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.90 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false diff --git a/static/data/abs/pyrrole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32ee7698 --- /dev/null +++ b/static/data/abs/pyrrole_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.79 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.36 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false diff --git a/static/data/abs/pyrrole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2441025f --- /dev/null +++ b/static/data/abs/pyrrole_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.49 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.18 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.47 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false diff --git a/static/data/abs/pyrrole_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e93854fd --- /dev/null +++ b/static/data/abs/pyrrole_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.06 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.13 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.02 _ _ false diff --git a/static/data/abs/sicl2_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ff33cbbf --- /dev/null +++ b/static/data/abs/sicl2_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.91 _ _ false diff --git a/static/data/abs/sicl2_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..817d9d9d --- /dev/null +++ b/static/data/abs/sicl2_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.70 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.18 _ _ false diff --git a/static/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0a0b899b --- /dev/null +++ b/static/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.48 _ _ false diff --git a/static/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e48f760f --- /dev/null +++ b/static/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.44 _ _ false diff --git a/static/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4ddddaee --- /dev/null +++ b/static/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.51 _ _ false diff --git a/static/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9352f488 --- /dev/null +++ b/static/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : \ce{SiCl2} +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.04 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.52 _ _ false diff --git a/static/data/abs/silylidene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..989922e9 --- /dev/null +++ b/static/data/abs/silylidene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.80 _ _ false diff --git a/static/data/abs/silylidene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..56ceda8e --- /dev/null +++ b/static/data/abs/silylidene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.66 _ _ false diff --git a/static/data/abs/silylidene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d60bada1 --- /dev/null +++ b/static/data/abs/silylidene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.91 _ _ false diff --git a/static/data/abs/silylidene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c3779a81 --- /dev/null +++ b/static/data/abs/silylidene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.87 _ _ false diff --git a/static/data/abs/silylidene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fdb02e1c --- /dev/null +++ b/static/data/abs/silylidene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.98 _ _ false diff --git a/static/data/abs/silylidene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d3d03647 --- /dev/null +++ b/static/data/abs/silylidene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Silylidene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#4,1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.94 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..592a5c0d --- /dev/null +++ b/static/data/abs/streptocyanine-c1_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e10a12d9 --- /dev/null +++ b/static/data/abs/streptocyanine-c1_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/streptocyanine-c1_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d8fb8258 --- /dev/null +++ b/static/data/abs/streptocyanine-c1_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false diff --git a/static/data/abs/streptocyanine-c1_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..82fc5461 --- /dev/null +++ b/static/data/abs/streptocyanine-c1_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/streptocyanine-c1_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ee928381 --- /dev/null +++ b/static/data/abs/streptocyanine-c1_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.03 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false diff --git a/static/data/abs/streptocyanine-c1_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cde953aa --- /dev/null +++ b/static/data/abs/streptocyanine-c1_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false diff --git a/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..995851a5 --- /dev/null +++ b/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.54 _ _ true + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.54 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.14 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 6.34 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/abs/tetrazine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ce2e292d --- /dev/null +++ b/static/data/abs/tetrazine_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.52 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.77 _ _ true + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.05 _ _ false diff --git a/static/data/abs/tetrazine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cf8aa190 --- /dev/null +++ b/static/data/abs/tetrazine_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.55 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.31 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false diff --git a/static/data/abs/tetrazine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32770ca2 --- /dev/null +++ b/static/data/abs/tetrazine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.60 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.22 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false diff --git a/static/data/abs/tetrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..83b26636 --- /dev/null +++ b/static/data/abs/tetrazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.07 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false diff --git a/static/data/abs/tetrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aded6e86 --- /dev/null +++ b/static/data/abs/tetrazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.75 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.21 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/tetrazine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4f795f88 --- /dev/null +++ b/static/data/abs/tetrazine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.35 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false diff --git a/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1cacd557 --- /dev/null +++ b/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.53 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.26 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 _ _ false diff --git a/static/data/abs/thioacetone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f1aa1d63 --- /dev/null +++ b/static/data/abs/thioacetone_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.61 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.54 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.66 _ _ false diff --git a/static/data/abs/thioacetone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a541384b --- /dev/null +++ b/static/data/abs/thioacetone_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.41 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.58 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false diff --git a/static/data/abs/thioacetone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..38bcc37b --- /dev/null +++ b/static/data/abs/thioacetone_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.74 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/thioacetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fe06cd12 --- /dev/null +++ b/static/data/abs/thioacetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.38 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.69 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.68 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false diff --git a/static/data/abs/thioacetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..55c05101 --- /dev/null +++ b/static/data/abs/thioacetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.79 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.37 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.50 _ _ false diff --git a/static/data/abs/thioacetone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a5ef6506 --- /dev/null +++ b/static/data/abs/thioacetone_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.70 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.69 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cbcb7f84 --- /dev/null +++ b/static/data/abs/thioformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..88e403f8 --- /dev/null +++ b/static/data/abs/thioformaldehyde_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.25 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.59 _ _ false diff --git a/static/data/abs/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d6e05032 --- /dev/null +++ b/static/data/abs/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.39 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.00 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.83 _ _ false diff --git a/static/data/abs/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..be93e3f8 --- /dev/null +++ b/static/data/abs/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.95 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.91 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.80 _ _ false diff --git a/static/data/abs/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2f7f14a5 --- /dev/null +++ b/static/data/abs/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.32 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.04 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.89 _ _ false diff --git a/static/data/abs/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ad8ee755 --- /dev/null +++ b/static/data/abs/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 5.92 _ _ false diff --git a/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e8fcd7b9 --- /dev/null +++ b/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.02 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.43 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.17 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.65 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false diff --git a/static/data/abs/thiophene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..91b3a1ee --- /dev/null +++ b/static/data/abs/thiophene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.31 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.91 _ _ true diff --git a/static/data/abs/thiophene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f70fc0ac --- /dev/null +++ b/static/data/abs/thiophene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.54 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.37 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.68 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.62 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.36 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false diff --git a/static/data/abs/thiophene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thiophene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..92e4e850 --- /dev/null +++ b/static/data/abs/thiophene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.19 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.22 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false diff --git a/static/data/abs/thiophene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thiophene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9e455903 --- /dev/null +++ b/static/data/abs/thiophene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.21 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.54 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.18 _ _ false diff --git a/static/data/abs/thiophene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/thiophene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4e05fe4d --- /dev/null +++ b/static/data/abs/thiophene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.30 _ _ false diff --git a/static/data/abs/thiophene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thiophene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f81d2e49 --- /dev/null +++ b/static/data/abs/thiophene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.26 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.39 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.62 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.60 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.23 _ _ false diff --git a/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..37fbe19e --- /dev/null +++ b/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.63 _ _ false diff --git a/static/data/abs/thiopropynal_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..612ff6ad --- /dev/null +++ b/static/data/abs/thiopropynal_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/static/data/abs/thiopropynal_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2ec250e0 --- /dev/null +++ b/static/data/abs/thiopropynal_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.65 _ _ false diff --git a/static/data/abs/thiopropynal_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e736f1e8 --- /dev/null +++ b/static/data/abs/thiopropynal_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.26 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/abs/thiopropynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ba76853c --- /dev/null +++ b/static/data/abs/thiopropynal_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.02 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.79 _ _ false diff --git a/static/data/abs/thiopropynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dc53722f --- /dev/null +++ b/static/data/abs/thiopropynal_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.18 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false diff --git a/static/data/abs/thiopropynal_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8085e4af --- /dev/null +++ b/static/data/abs/thiopropynal_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false diff --git a/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a0027596 --- /dev/null +++ b/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Triazine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.68 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.88 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false diff --git a/static/data/abs/triazine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aaf11736 --- /dev/null +++ b/static/data/abs/triazine_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.41 _ _ false diff --git a/static/data/abs/triazine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4a2c3d11 --- /dev/null +++ b/static/data/abs/triazine_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.50 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.59 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.75 _ _ false diff --git a/static/data/abs/triazine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/triazine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..117f128e --- /dev/null +++ b/static/data/abs/triazine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 8.08 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.99 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false diff --git a/static/data/abs/triazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/triazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4450b8db --- /dev/null +++ b/static/data/abs/triazine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.01 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.33 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.77 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.62 _ _ false diff --git a/static/data/abs/triazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/triazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..58c0c191 --- /dev/null +++ b/static/data/abs/triazine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.21 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.51 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 8.17 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.98 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.80 _ _ false diff --git a/static/data/abs/triazine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/triazine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bdd39b03 --- /dev/null +++ b/static/data/abs/triazine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.48 _ _ false + 1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false + 1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 8.07 _ _ false + 1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false diff --git a/static/data/abs/water_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/water_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1b2f9ce8 --- /dev/null +++ b/static/data/abs/water_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Water +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.97 _ _ false diff --git a/static/data/abs/water_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/water_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dc6f45af --- /dev/null +++ b/static/data/abs/water_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.58 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 9.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 9.19 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.45 _ _ false diff --git a/static/data/abs/water_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/water_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..df3f2425 --- /dev/null +++ b/static/data/abs/water_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.38 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 9.08 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.74 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 8.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.39 _ _ false diff --git a/static/data/abs/water_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/water_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6be739d3 --- /dev/null +++ b/static/data/abs/water_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 8.95 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.59 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 6.95 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 8.85 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.28 _ _ false diff --git a/static/data/abs/water_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/water_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f5956f8f --- /dev/null +++ b/static/data/abs/water_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.40 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 9.12 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.76 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.10 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 9.09 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.43 _ _ false diff --git a/static/data/abs/water_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/water_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3b365406 --- /dev/null +++ b/static/data/abs/water_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.45 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 9.17 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.82 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 9.07 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.48 _ _ false diff --git a/static/data/fluo/acetylene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ac421e55 --- /dev/null +++ b/static/data/fluo/acetylene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e771a378 --- /dev/null +++ b/static/data/fluo/acetylene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9f2ec585 --- /dev/null +++ b/static/data/fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 _ _ false diff --git a/static/data/fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0c7915ce --- /dev/null +++ b/static/data/fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1698b7de --- /dev/null +++ b/static/data/fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..214a66ad --- /dev/null +++ b/static/data/fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false diff --git a/static/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..85a8d1f9 --- /dev/null +++ b/static/data/fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.21 _ _ false diff --git a/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..75fc152a --- /dev/null +++ b/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 2.78 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b4a8a45c --- /dev/null +++ b/static/data/fluo/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ef54ef6a --- /dev/null +++ b/static/data/fluo/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false diff --git a/static/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6326a8ad --- /dev/null +++ b/static/data/fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cb88bcf9 --- /dev/null +++ b/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0635fdb1 --- /dev/null +++ b/static/data/fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.72 _ _ false diff --git a/static/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..69d4d833 --- /dev/null +++ b/static/data/fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false diff --git a/static/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..743c8e32 --- /dev/null +++ b/static/data/fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c5769a2f --- /dev/null +++ b/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/fluo/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e97387c2 --- /dev/null +++ b/static/data/fluo/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CCSD(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..57d1a17a --- /dev/null +++ b/static/data/fluo/cyanogen_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false diff --git a/static/data/fluo/cyanogen_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4a1ab5c2 --- /dev/null +++ b/static/data/fluo/cyanogen_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false diff --git a/static/data/fluo/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..201ab74a --- /dev/null +++ b/static/data/fluo/cyanogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false diff --git a/static/data/fluo/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8313ac40 --- /dev/null +++ b/static/data/fluo/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/fluo/cyanogen_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cf6b2765 --- /dev/null +++ b/static/data/fluo/cyanogen_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#3,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/static/data/fluo/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..399e73e5 --- /dev/null +++ b/static/data/fluo/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 _ _ false diff --git a/static/data/fluo/diazomethane_CCSD(2)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ddab6c53 --- /dev/null +++ b/static/data/fluo/diazomethane_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.85 _ _ false diff --git a/static/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a474f569 --- /dev/null +++ b/static/data/fluo/diazomethane_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.98 _ _ false diff --git a/static/data/fluo/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f60ded22 --- /dev/null +++ b/static/data/fluo/diazomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false diff --git a/static/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9b65544f --- /dev/null +++ b/static/data/fluo/diazomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false diff --git a/static/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5dc39fef --- /dev/null +++ b/static/data/fluo/diazomethane_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.01 _ _ false diff --git a/static/data/fluo/formaldehyde_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..185d37fa --- /dev/null +++ b/static/data/fluo/formaldehyde_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSD(2)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..06c218f1 --- /dev/null +++ b/static/data/fluo/formaldehyde_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..92d2e1a3 --- /dev/null +++ b/static/data/fluo/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ false diff --git a/static/data/fluo/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6a04eeab --- /dev/null +++ b/static/data/fluo/formaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.66 _ _ false diff --git a/static/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a5dfc7c8 --- /dev/null +++ b/static/data/fluo/formaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false diff --git a/static/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0ebc9057 --- /dev/null +++ b/static/data/fluo/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false diff --git a/static/data/fluo/ketene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1a042936 --- /dev/null +++ b/static/data/fluo/ketene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/static/data/fluo/ketene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..324cc7a7 --- /dev/null +++ b/static/data/fluo/ketene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.22 _ _ false diff --git a/static/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0a17b8c7 --- /dev/null +++ b/static/data/fluo/ketene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.30 _ _ false diff --git a/static/data/fluo/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/fluo/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6e0248f3 --- /dev/null +++ b/static/data/fluo/ketene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.04 _ _ false diff --git a/static/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..64f6a34d --- /dev/null +++ b/static/data/fluo/ketene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.23 _ _ false diff --git a/static/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..81fb588c --- /dev/null +++ b/static/data/fluo/ketene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.31 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b8fb343e --- /dev/null +++ b/static/data/fluo/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSD(2)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f56c9047 --- /dev/null +++ b/static/data/fluo/nitrosomethane_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false diff --git a/static/data/fluo/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2b3f9c92 --- /dev/null +++ b/static/data/fluo/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.77 _ _ false diff --git a/static/data/fluo/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9c1ae535 --- /dev/null +++ b/static/data/fluo/nitrosomethane_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.51 _ _ false diff --git a/static/data/fluo/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2f5230e3 --- /dev/null +++ b/static/data/fluo/nitrosomethane_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false diff --git a/static/data/fluo/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f0dc801d --- /dev/null +++ b/static/data/fluo/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aea145d4 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSD(2)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a1faf450 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false diff --git a/static/data/fluo/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3f5b3699 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.14 _ _ false diff --git a/static/data/fluo/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33264b60 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.85 _ _ false diff --git a/static/data/fluo/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..61ae3b69 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.01 _ _ false diff --git a/static/data/fluo/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..51e49176 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# set : QUEST#1,2 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false