diff --git a/docs/examples/other/xls-addon.tex b/docs/examples/other/xls-addon.tex index c0042b30..866bae2e 100644 --- a/docs/examples/other/xls-addon.tex +++ b/docs/examples/other/xls-addon.tex @@ -69,383 +69,383 @@ \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 & Difluorodiazirine & 5 & 56 & $^1B_1$ & 1 & V & npi & 93.1 & 0.002 & 3.74 & CCSDT/AVTZ & Y & & 3.89 & 3.74 & 3.94 & 3.56 & 3.83 & 3.76 & 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 \\ + & Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE & Method & Safe ? & & CIS(D) & CC2 & EOM-MP2 & STEOM-CCSD & CCSD & CCSDR(3) & CCSDT-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 & & 7.70 & 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 & & 7.08 & & & 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 & 0.168 & 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 & 0.106 & 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 & spi & 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 & spi & 98.9 & & 6.45 & exFCI/AVTZ & Y & & 6.49 & 6.44 & 6.42 & 6.57 & 6.46 & & & 6.40 & 6.71 & 6.69 & 6.60 & 6.56 & 6.45 & 6.26 & 6.36 \\ +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 & & 5.63 & 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 & Difluorodiazirine & 5 & 56 & $^1B_1$ & 1 & V & npi & 93.1 & 0.002 & 3.74 & CCSDT/AVTZ & Y & & 3.89 & 3.74 & 3.94 & 3.56 & 3.83 & 3.76 & 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 & npi & 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 & 5.81 & 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 & 3.94 & 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 & 3.37 & & & 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 deleted file mode 100644 index 9b2e587e..00000000 --- a/static/data/abs/acetaldehyde_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Acetaldehyde -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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_EOM-MP2_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/acetaldehyde_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/acetaldehyde_EOM-MP2_aug-cc-pVTZ.dat index f6af01e9..ae90fc0e 100644 --- a/static/data/abs/acetaldehyde_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetaldehyde # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/static/data/abs/acetone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 3eae190c..00000000 --- a/static/data/abs/acetone_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Acetone -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 85% rename from static/data/abs/acetone_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/acetone_EOM-MP2_aug-cc-pVTZ.dat index 13381748..5f79672d 100644 --- a/static/data/abs/acetone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetone # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 @@ -10,8 +10,8 @@ # 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 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.60 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.65 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \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 index 17263cfa..dcf0d149 100644 --- a/static/data/abs/acetone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_SCS-CC2_aug-cc-pVTZ.dat @@ -10,8 +10,8 @@ # 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 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.33 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \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 index 170daabc..44ee589e 100644 --- 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 @@ -10,8 +10,8 @@ # 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 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \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 index dca510de..a06adc78 100644 --- 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 @@ -10,8 +10,8 @@ # 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 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \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 index 92fa32bf..eb084c18 100644 --- a/static/data/abs/acetone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_SOS-CC2_aug-cc-pVTZ.dat @@ -10,8 +10,8 @@ # 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 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \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 deleted file mode 100644 index 93b2e14c..00000000 --- a/static/data/abs/acetylene_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \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_EOM-MP2_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/acetylene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/acetylene_EOM-MP2_aug-cc-pVTZ.dat index 6a593e1d..fd219da0 100644 --- a/static/data/abs/acetylene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/static/data/abs/acrolein_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 4e6400ea..00000000 --- a/static/data/abs/acrolein_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Acrolein -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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_EOM-MP2_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/acrolein_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/acrolein_EOM-MP2_aug-cc-pVTZ.dat index 1099ca25..63e865b2 100644 --- a/static/data/abs/acrolein_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acrolein # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/static/data/abs/ammonia_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 8acbaf02..00000000 --- a/static/data/abs/ammonia_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Ammonia -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 87% rename from static/data/abs/ammonia_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/ammonia_EOM-MP2_aug-cc-pVTZ.dat index 49ec866a..5ece7ffe 100644 --- a/static/data/abs/ammonia_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \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 index f2c84cfd..a421355b 100644 --- a/static/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_SCS-CC2_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 E (\mathrm{R};n \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \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 index 97bb9546..133a1d59 100644 --- 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 @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 E (\mathrm{R};n \rightarrow 3p) 7.93 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \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 index 5757bf1a..d8a95f4a 100644 --- 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 @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 E (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \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 index 8a2974e8..b349472a 100644 --- a/static/data/abs/ammonia_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_SOS-CC2_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 E (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \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_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index d224aac3..00000000 --- a/static/data/abs/benzene_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{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_EOM-MP2_aug-cc-pVTZ.dat similarity index 94% rename from static/data/abs/benzene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/benzene_EOM-MP2_aug-cc-pVTZ.dat index 713826ea..7e7d8961 100644 --- a/static/data/abs/benzene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Benzene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 @@ -10,7 +10,7 @@ # 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 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 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 diff --git a/static/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat index 6f3304ef..845809b3 100644 --- a/static/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_SCS-CC2_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # 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 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 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 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 index ab978c37..603742e4 100644 --- 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 @@ -10,7 +10,7 @@ # 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 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 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 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 index c7cbde03..50e8d27c 100644 --- 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 @@ -10,7 +10,7 @@ # 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 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 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 diff --git a/static/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat index 0cf81d3d..310fc1c8 100644 --- a/static/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_SOS-CC2_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # 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 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 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 diff --git a/static/data/abs/butadiene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 1eee3132..00000000 --- a/static/data/abs/butadiene_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Butadiene -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 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_EOM-MP2_aug-cc-pVTZ.dat similarity index 91% rename from static/data/abs/butadiene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ.dat index 03fed1f3..b297398f 100644 --- a/static/data/abs/butadiene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Butadiene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 @@ -9,11 +9,11 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 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 + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 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 index 321e0382..e51776fa 100644 --- a/static/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ.dat @@ -9,11 +9,11 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 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 + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 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 index e2fd4d2f..48b8ef30 100644 --- 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 @@ -9,11 +9,11 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 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 + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 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 index fed71bc2..f9cae4b1 100644 --- 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 @@ -9,11 +9,11 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 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 + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 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 index e2b36be0..34828760 100644 --- a/static/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ.dat @@ -9,11 +9,11 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 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 + 1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 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 deleted file mode 100644 index 571fb3b2..00000000 --- a/static/data/abs/carbon_monoxide_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Carbon monoxide -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \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_EOM-MP2_aug-cc-pVTZ.dat similarity index 86% rename from static/data/abs/carbon_monoxide_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/carbon_monoxide_EOM-MP2_aug-cc-pVTZ.dat index 8d2e5bb3..ec1d4214 100644 --- a/static/data/abs/carbon_monoxide_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxide # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 @@ -11,11 +11,11 @@ 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^+ 2 1 \Sigma^+ (\mathrm{R}) 11.29 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.80 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 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 + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 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 index 7c37c4a6..852f73b8 100644 --- a/static/data/abs/carbon_monoxide_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_SCS-CC2_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 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^+ 2 1 \Sigma^+ (\mathrm{R}) 11.25 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 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 + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 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 index 7374566b..73b14e97 100644 --- 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 @@ -11,11 +11,11 @@ 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^+ 2 1 \Sigma^+ (\mathrm{R}) 11.39 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.93 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 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 + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 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 index d81881c8..8bdb0538 100644 --- 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 @@ -11,11 +11,11 @@ 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^+ 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 12.04 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 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 + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 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 index ed59c960..ed7b1607 100644 --- a/static/data/abs/carbon_monoxide_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_SOS-CC2_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 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^+ 2 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.81 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 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 + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 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 deleted file mode 100644 index b9980291..00000000 --- a/static/data/abs/carbonylfluoride_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Carbonylfluoride -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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 deleted file mode 100644 index 464e7880..00000000 --- a/static/data/abs/carbonylfluoride_CCSD(2)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Carbonylfluoride -# Comment : -# code : -# method : CCSD(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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/ccl2_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 4e064b0d..00000000 --- a/static/data/abs/ccl2_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{CCl2} -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 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 deleted file mode 100644 index 898c29bd..00000000 --- a/static/data/abs/ccl2_CCSD(2)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{CCl2} -# Comment : -# code : -# method : CCSD(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 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};\sigma \rightarrow \pi^\star) 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 index 3d6aad4a..605b2367 100644 --- a/static/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.64 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.50 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.50 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.23 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.46 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 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 index cc5a2340..581de172 100644 --- 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 @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.29 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.06 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 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 index 287ed89f..f226ae04 100644 --- 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 @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.50 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.50 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.16 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 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 index ea499da9..935ca881 100644 --- a/static/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.67 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.61 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.27 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 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 deleted file mode 100644 index 5059b6a3..00000000 --- a/static/data/abs/cclf_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{CClF} -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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 deleted file mode 100644 index a9f84170..00000000 --- a/static/data/abs/cclf_CCSD(2)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{CClF} -# Comment : -# code : -# method : CCSD(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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 index ca7d66da..39aa647e 100644 --- a/static/data/abs/cclf_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SCS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 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 index a36ceb92..2984d334 100644 --- 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 @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.39 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 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 index cf000b4a..7d3c58e3 100644 --- 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 @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 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 index a306bc0d..cb69b4c9 100644 --- a/static/data/abs/cclf_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 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 deleted file mode 100644 index 1769e1d2..00000000 --- a/static/data/abs/cf2_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{CF2} -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 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 deleted file mode 100644 index 73f9482d..00000000 --- a/static/data/abs/cf2_CCSD(2)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{CF2} -# Comment : -# code : -# method : CCSD(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.47 _ _ 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 deleted file mode 100644 index b1817d7d..00000000 --- a/static/data/abs/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \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_EOM-MP2_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat index 4335886d..c054bb46 100644 --- a/static/data/abs/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoacetylene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/static/data/abs/cyanoformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index d9607142..00000000 --- a/static/data/abs/cyanoformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Cyanoformaldehyde -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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_EOM-MP2_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/cyanoformaldehyde_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/cyanoformaldehyde_EOM-MP2_aug-cc-pVTZ.dat index 54107db5..910e38dd 100644 --- a/static/data/abs/cyanoformaldehyde_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoformaldehyde # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/static/data/abs/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 3cc89a4a..00000000 --- a/static/data/abs/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \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_EOM-MP2_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/cyanogen_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/cyanogen_EOM-MP2_aug-cc-pVTZ.dat index af4e678c..bd3ec4ab 100644 --- a/static/data/abs/cyanogen_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanogen # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/static/data/abs/cyclopentadiene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index be0f0a20..00000000 --- a/static/data/abs/cyclopentadiene_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Cyclopentadiene -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 91% rename from static/data/abs/cyclopentadiene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/cyclopentadiene_EOM-MP2_aug-cc-pVTZ.dat index 1157f6ea..07f5ce8d 100644 --- a/static/data/abs/cyclopentadiene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopentadiene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 @@ -9,12 +9,12 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 index 6941a21f..341b3ff1 100644 --- a/static/data/abs/cyclopentadiene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_SCS-CC2_aug-cc-pVTZ.dat @@ -9,12 +9,12 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 index 61378d24..a893422a 100644 --- 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 @@ -9,12 +9,12 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 index 0ca7da36..a125b422 100644 --- 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 @@ -9,12 +9,12 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 index 64800cc3..e89a8447 100644 --- a/static/data/abs/cyclopentadiene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_SOS-CC2_aug-cc-pVTZ.dat @@ -9,12 +9,12 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 deleted file mode 100644 index 06604400..00000000 --- a/static/data/abs/cyclopropene_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Cyclopropene -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \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_EOM-MP2_aug-cc-pVTZ.dat similarity index 90% rename from static/data/abs/cyclopropene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/cyclopropene_EOM-MP2_aug-cc-pVTZ.dat index 4bae52a8..259ab230 100644 --- a/static/data/abs/cyclopropene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,14 +1,14 @@ # Molecule : Cyclopropene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \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};\sigma \rightarrow \pi^\star) 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 index 7768d2f9..45342835 100644 --- a/static/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \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};\sigma \rightarrow \pi^\star) 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 index 691a9f54..4cbd5479 100644 --- 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 @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \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};\sigma \rightarrow \pi^\star) 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 index 9feb43f1..3e592110 100644 --- 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 @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \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};\sigma \rightarrow \pi^\star) 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 index 27f76881..ce2fdca2 100644 --- a/static/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \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};\sigma \rightarrow \pi^\star) 6.69 _ _ 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 deleted file mode 100644 index 0cb15821..00000000 --- a/static/data/abs/cyclopropenethione_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Cyclopropenethione -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/cyclopropenethione_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/cyclopropenethione_EOM-MP2_aug-cc-pVTZ.dat index 78c3d59b..4e5ed9cb 100644 --- a/static/data/abs/cyclopropenethione_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenethione # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 @@ -13,7 +13,7 @@ 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 3 1 B_2 (\mathrm{R};n \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 diff --git a/static/data/abs/cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat index 7a6b1eaa..c6b02e58 100644 --- a/static/data/abs/cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_SCS-CC2_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 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 3 1 B_2 (\mathrm{R};n \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 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 index f5a453d6..58a4ba7d 100644 --- 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 @@ -13,7 +13,7 @@ 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 3 1 B_2 (\mathrm{R};n \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 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 index ba968b3a..c96be78f 100644 --- 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 @@ -13,7 +13,7 @@ 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 3 1 B_2 (\mathrm{R};n \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 diff --git a/static/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat index 6e02f559..e433e159 100644 --- a/static/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_SOS-CC2_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 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 3 1 B_2 (\mathrm{R};n \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 diff --git a/static/data/abs/cyclopropenone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 662f8250..00000000 --- a/static/data/abs/cyclopropenone_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Cyclopropenone -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 92% rename from static/data/abs/cyclopropenone_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/cyclopropenone_EOM-MP2_aug-cc-pVTZ.dat index 4a98876b..6290c185 100644 --- a/static/data/abs/cyclopropenone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropenone # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 @@ -12,8 +12,8 @@ 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 B_2 (\mathrm{R};n \rightarrow 3p) 7.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \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 diff --git a/static/data/abs/cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat index 417dc6e4..15ab28ab 100644 --- a/static/data/abs/cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_SCS-CC2_aug-cc-pVTZ.dat @@ -12,8 +12,8 @@ 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 B_2 (\mathrm{R};n \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \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 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 index 8da3bf82..2e5d0112 100644 --- 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 @@ -12,8 +12,8 @@ 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 B_2 (\mathrm{R};n \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \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 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 index 8131bab2..a2dee984 100644 --- 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 @@ -12,8 +12,8 @@ 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 B_2 (\mathrm{R};n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \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 diff --git a/static/data/abs/cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat index 236aff43..caed8068 100644 --- a/static/data/abs/cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_SOS-CC2_aug-cc-pVTZ.dat @@ -12,8 +12,8 @@ 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 B_2 (\mathrm{R};n \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \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 diff --git a/static/data/abs/diacetylene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 47537264..00000000 --- a/static/data/abs/diacetylene_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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_EOM-MP2_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/diacetylene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/diacetylene_EOM-MP2_aug-cc-pVTZ.dat index d72a302a..da501e7c 100644 --- a/static/data/abs/diacetylene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diacetylene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/static/data/abs/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index e2ac278f..00000000 --- a/static/data/abs/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 89% rename from static/data/abs/diazomethane_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/diazomethane_EOM-MP2_aug-cc-pVTZ.dat index 0552bd20..9d19eae5 100644 --- a/static/data/abs/diazomethane_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 @@ -9,9 +9,9 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 index c0fe39f3..1f91b33f 100644 --- a/static/data/abs/diazomethane_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_SCS-CC2_aug-cc-pVTZ.dat @@ -9,9 +9,9 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 index 64b20856..9c112b2d 100644 --- 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 @@ -9,9 +9,9 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 index 89178acd..01613215 100644 --- 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 @@ -9,9 +9,9 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 index 1c8052e5..aeb0f78e 100644 --- a/static/data/abs/diazomethane_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_SOS-CC2_aug-cc-pVTZ.dat @@ -9,9 +9,9 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 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/difluorodiazirine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 79dec20e..00000000 --- a/static/data/abs/difluorodiazirine_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Difluorodiazirine -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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/difluorodiazirine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSD(2)_aug-cc-pVTZ.dat deleted file mode 100644 index 2de656b2..00000000 --- a/static/data/abs/difluorodiazirine_CCSD(2)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Difluorodiazirine -# Comment : -# code : -# method : CCSD(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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/dinitrogen_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index d31ef54c..00000000 --- a/static/data/abs/dinitrogen_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Dinitrogen -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \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}) 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_EOM-MP2_aug-cc-pVTZ.dat similarity index 89% rename from static/data/abs/dinitrogen_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/dinitrogen_EOM-MP2_aug-cc-pVTZ.dat index 7fd960ab..bae027cb 100644 --- a/static/data/abs/dinitrogen_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_EOM-MP2_aug-cc-pVTZ.dat @@ -1,19 +1,19 @@ # Molecule : Dinitrogen # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.59 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \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 \Sigma_g^+ (\mathrm{R}) 13.38 _ _ false 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.49 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.49 _ _ false 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 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 diff --git a/static/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat index 20913aeb..b6c6e4cd 100644 --- a/static/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \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 \Sigma_g^+ (\mathrm{R}) 13.06 _ _ false 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.37 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.12 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 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 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 index ba8446bf..fbf67ea5 100644 --- 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 @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.36 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \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 \Sigma_g^+ (\mathrm{R}) 13.15 _ _ false 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.45 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.25 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.25 _ _ false 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 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 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 index 93414be8..31e93a76 100644 --- 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 @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.55 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \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 \Sigma_g^+ (\mathrm{R}) 13.33 _ _ false 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.41 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.41 _ _ false 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 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 diff --git a/static/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat index 0e1c562f..91ed3387 100644 --- a/static/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \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 \Sigma_g^+ (\mathrm{R}) 13.16 _ _ false 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.47 _ _ false - 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.23 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.23 _ _ false 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 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 diff --git a/static/data/abs/ethylene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index f4ea750e..00000000 --- a/static/data/abs/ethylene_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Ethylene -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{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_EOM-MP2_aug-cc-pVTZ.dat similarity index 88% rename from static/data/abs/ethylene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/ethylene_EOM-MP2_aug-cc-pVTZ.dat index 99e910be..a348ae5f 100644 --- a/static/data/abs/ethylene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,16 +1,16 @@ # Molecule : Ethylene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 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_{3u} (\mathrm{R};\pi \rightarrow 3s) 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 index 6230a83f..d6179330 100644 --- a/static/data/abs/ethylene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 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_{3u} (\mathrm{R};\pi \rightarrow 3s) 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 index dc4b9024..189bb6b4 100644 --- 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 @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 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_{3u} (\mathrm{R};\pi \rightarrow 3s) 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 index 9115afd4..04110d65 100644 --- 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 @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3p) 7.48 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 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_{3u} (\mathrm{R};\pi \rightarrow 3s) 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 index 15fc82c4..e6da612c 100644 --- a/static/data/abs/ethylene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3p) 7.44 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 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_{3u} (\mathrm{R};\pi \rightarrow 3s) 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 deleted file mode 100644 index 6d89e66a..00000000 --- a/static/data/abs/formaldehyde_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 80% rename from static/data/abs/formaldehyde_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat index 3c6ab6c3..bd98e7b4 100644 --- a/static/data/abs/formaldehyde_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 @@ -10,14 +10,14 @@ # 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 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.19 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 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 + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.92 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 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 index 33c377c0..3300f8f4 100644 --- a/static/data/abs/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_SCS-CC2_aug-cc-pVTZ.dat @@ -10,14 +10,14 @@ # 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 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.88 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 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 + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.77 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.81 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 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 index 1bc569af..15fb032a 100644 --- 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 @@ -10,14 +10,14 @@ # 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 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.83 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.83 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 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 + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.73 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.78 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 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 index ff652ee5..af76b52c 100644 --- 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 @@ -10,14 +10,14 @@ # 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 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 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 + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.90 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.96 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 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 index 5c4e07a0..98dfe9e1 100644 --- a/static/data/abs/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_SOS-CC2_aug-cc-pVTZ.dat @@ -10,14 +10,14 @@ # 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 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.53 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}) 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 + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.93 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.00 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}) 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 deleted file mode 100644 index a8ec36d5..00000000 --- a/static/data/abs/formamide_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formamide -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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_EOM-MP2_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/formamide_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/formamide_EOM-MP2_aug-cc-pVTZ.dat index b0ddc0f4..e6eb1100 100644 --- a/static/data/abs/formamide_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formamide # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/static/data/abs/formylfluoride_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 35dcc1b7..00000000 --- a/static/data/abs/formylfluoride_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formylfluoride -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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 deleted file mode 100644 index 25a3d194..00000000 --- a/static/data/abs/formylfluoride_CCSD(2)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Formylfluoride -# Comment : -# code : -# method : CCSD(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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 index a9968683..2b65f0ad 100644 --- a/static/data/abs/formylfluoride_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SCS-CC2_aug-cc-pVTZ.dat @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 + 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 index e253b5a5..fb95194b 100644 --- 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 @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 + 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 index bdc3d370..7716921c 100644 --- 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 @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ 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 deleted file mode 100644 index e51dc939..00000000 --- a/static/data/abs/furan_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Furan -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 91% rename from static/data/abs/furan_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/furan_EOM-MP2_aug-cc-pVTZ.dat index 65bcb1b2..26e56ec1 100644 --- a/static/data/abs/furan_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_EOM-MP2_aug-cc-pVTZ.dat @@ -1,14 +1,14 @@ # Molecule : Furan # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 @@ -16,5 +16,5 @@ 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 index 39740f16..d6276804 100644 --- a/static/data/abs/furan_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_SCS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.17 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 @@ -16,5 +16,5 @@ 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 index cd64aed5..3f67ee28 100644 --- 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 @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.18 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 @@ -16,5 +16,5 @@ 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 index e1be52a3..4c960ef2 100644 --- 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 @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 @@ -16,5 +16,5 @@ 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 index 3184a81b..e9c65e4c 100644 --- a/static/data/abs/furan_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_SOS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.22 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 @@ -16,5 +16,5 @@ 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 55ab83a3..00000000 --- a/static/data/abs/glyoxal_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Glyoxal -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 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_EOM-MP2_aug-cc-pVTZ.dat similarity index 94% rename from static/data/abs/glyoxal_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/glyoxal_EOM-MP2_aug-cc-pVTZ.dat index c3abc57a..0d97703d 100644 --- a/static/data/abs/glyoxal_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Glyoxal # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 @@ -11,7 +11,7 @@ 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 1 B_u (\mathrm{R};n \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 diff --git a/static/data/abs/glyoxal_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_SCS-CC2_aug-cc-pVTZ.dat index 6e2916e0..ab1272b7 100644 --- a/static/data/abs/glyoxal_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_SCS-CC2_aug-cc-pVTZ.dat @@ -11,7 +11,7 @@ 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 1 B_u (\mathrm{R};n \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 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 index fe014e13..7ca8b3d1 100644 --- 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 @@ -11,7 +11,7 @@ 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 1 B_u (\mathrm{R};n \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 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 index 226508a2..79283618 100644 --- 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 @@ -11,7 +11,7 @@ 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 1 B_u (\mathrm{R};n \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 diff --git a/static/data/abs/glyoxal_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_SOS-CC2_aug-cc-pVTZ.dat index 3535e7d2..32981f26 100644 --- a/static/data/abs/glyoxal_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_SOS-CC2_aug-cc-pVTZ.dat @@ -11,7 +11,7 @@ 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 1 B_u (\mathrm{R};n \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 diff --git a/static/data/abs/hccl_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 3e01abeb..00000000 --- a/static/data/abs/hccl_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCCl} -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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 deleted file mode 100644 index 36af6f4c..00000000 --- a/static/data/abs/hccl_CCSD(2)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCCl} -# Comment : -# code : -# method : CCSD(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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 index 10ee5955..bf44c123 100644 --- a/static/data/abs/hccl_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SCS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 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 index b4b411f5..0e8af554 100644 --- 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 @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 1.88 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 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 index f3a7457e..3f3d6c1a 100644 --- 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 @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 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 index 04115e80..3130dc99 100644 --- a/static/data/abs/hccl_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 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 deleted file mode 100644 index 8ec85d9a..00000000 --- a/static/data/abs/hcf_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCF} -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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 deleted file mode 100644 index 2779399c..00000000 --- a/static/data/abs/hcf_CCSD(2)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HCF} -# Comment : -# code : -# method : CCSD(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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 index 4cd2ea69..b8e2dbc7 100644 --- a/static/data/abs/hcf_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SCS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 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 index 0e6d43f8..bdae8029 100644 --- 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 @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.38 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 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 index 8c418623..0c1a8c43 100644 --- 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 @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.51 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 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 index 28e7d8be..adb92c3d 100644 --- a/static/data/abs/hcf_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.58 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 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 deleted file mode 100644 index 78f3e58b..00000000 --- a/static/data/abs/hcp_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{HCP} -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \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 deleted file mode 100644 index 07cfcf49..00000000 --- a/static/data/abs/hcp_CCSD(2)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : \ce{HCP} -# Comment : -# code : -# method : CCSD(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \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/hpo_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index d6a0c7cf..00000000 --- a/static/data/abs/hpo_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPO} -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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 deleted file mode 100644 index 8b177df6..00000000 --- a/static/data/abs/hpo_CCSD(2)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPO} -# Comment : -# code : -# method : CCSD(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.44 _ _ 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 deleted file mode 100644 index a94554fd..00000000 --- a/static/data/abs/hps_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPS} -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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 deleted file mode 100644 index efe869f3..00000000 --- a/static/data/abs/hps_CCSD(2)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HPS} -# Comment : -# code : -# method : CCSD(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.39 _ _ 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 deleted file mode 100644 index 85608f22..00000000 --- a/static/data/abs/hsif_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HSiF} -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 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 deleted file mode 100644 index fc19b3cd..00000000 --- a/static/data/abs/hsif_CCSD(2)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{HSiF} -# Comment : -# code : -# method : CCSD(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.78 _ _ 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 deleted file mode 100644 index 499fc069..00000000 --- a/static/data/abs/hydrogen_chloride_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hydrogen chloride -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \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_EOM-MP2_aug-cc-pVTZ.dat similarity index 86% rename from static/data/abs/hydrogen_chloride_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat index da8d10cd..e065306b 100644 --- a/static/data/abs/hydrogen_chloride_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_EOM-MP2_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : Hydrogen chloride # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.73 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 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 index 24e64968..5621274e 100644 --- a/static/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_SCS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.97 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 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 index a478abd0..9622b097 100644 --- 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 @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.87 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 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 index 070e646d..063aa364 100644 --- 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 @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.98 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 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 index 751a591f..d43f4dd2 100644 --- a/static/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_SOS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.98 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 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 deleted file mode 100644 index fde8ac79..00000000 --- a/static/data/abs/hydrogen_sulfide_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Hydrogen sulfide -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 74% rename from static/data/abs/hydrogen_sulfide_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/hydrogen_sulfide_EOM-MP2_aug-cc-pVTZ.dat index af43387c..da470c4b 100644 --- a/static/data/abs/hydrogen_sulfide_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_EOM-MP2_aug-cc-pVTZ.dat @@ -1,14 +1,14 @@ # Molecule : Hydrogen sulfide # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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 + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.61 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \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 index 22c3c42b..805b2bac 100644 --- a/static/data/abs/hydrogen_sulfide_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_SCS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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 + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \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 index 1e81cb85..4d644d5f 100644 --- 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 @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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 + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.20 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \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 index 3b92174f..6f817afc 100644 --- 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 @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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 + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.39 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \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 index 85a82946..7cbfeac7 100644 --- a/static/data/abs/hydrogen_sulfide_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_SOS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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 + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3p) 6.37 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 6.03 _ _ 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 deleted file mode 100644 index a3be33bc..00000000 --- a/static/data/abs/imidazole_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Imidazole -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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_EOM-MP2_aug-cc-pVTZ.dat similarity index 89% rename from static/data/abs/imidazole_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/imidazole_EOM-MP2_aug-cc-pVTZ.dat index f9646144..934d8163 100644 --- a/static/data/abs/imidazole_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_EOM-MP2_aug-cc-pVTZ.dat @@ -1,17 +1,17 @@ # Molecule : Imidazole # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 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 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 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 index 1dd875a1..e33b6d3b 100644 --- a/static/data/abs/imidazole_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_SCS-CC2_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 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 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 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 index 794f0999..95c33267 100644 --- 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 @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 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 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 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 index 2fddf10b..b3c4bbf8 100644 --- 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 @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 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 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 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 index 9d19942e..77e0ceb4 100644 --- a/static/data/abs/imidazole_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_SOS-CC2_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3p) 5.90 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 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 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 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_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index d0a0c15c..00000000 --- a/static/data/abs/isobutene_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Isobutene -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 90% rename from static/data/abs/isobutene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/isobutene_EOM-MP2_aug-cc-pVTZ.dat index 57f97e51..1761eb0f 100644 --- a/static/data/abs/isobutene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,13 +1,13 @@ # Molecule : Isobutene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 index db574de5..0416ae9b 100644 --- a/static/data/abs/isobutene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 index 1737f4c9..56bb5de2 100644 --- 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 @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.62 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 index 17cf215c..9f77eca3 100644 --- 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 @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 index 1e85b61a..bd168d9e 100644 --- a/static/data/abs/isobutene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.69 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 deleted file mode 100644 index 574d8479..00000000 --- a/static/data/abs/ketene_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 93% rename from static/data/abs/ketene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/ketene_EOM-MP2_aug-cc-pVTZ.dat index f3844194..3e43d625 100644 --- a/static/data/abs/ketene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 @@ -13,5 +13,5 @@ 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 1 3 B_1 (\mathrm{R};n \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 index c73f926b..014a46a0 100644 --- a/static/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_SCS-CC2_aug-cc-pVTZ.dat @@ -13,5 +13,5 @@ 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 1 3 B_1 (\mathrm{R};n \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 index c61d170f..89bbcb29 100644 --- 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 @@ -13,5 +13,5 @@ 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 1 3 B_1 (\mathrm{R};n \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 index 5d30b53b..29160174 100644 --- 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 @@ -13,5 +13,5 @@ 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 1 3 B_1 (\mathrm{R};n \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 index 4cc574a9..4c469bc4 100644 --- a/static/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_SOS-CC2_aug-cc-pVTZ.dat @@ -13,5 +13,5 @@ 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 1 3 B_1 (\mathrm{R};n \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 deleted file mode 100644 index a4625824..00000000 --- a/static/data/abs/methanimine_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Methanimine -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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_EOM-MP2_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/methanimine_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/methanimine_EOM-MP2_aug-cc-pVTZ.dat index e5624af3..b9997f5c 100644 --- a/static/data/abs/methanimine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/static/data/abs/methylenecyclopropene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index fe4afaf1..00000000 --- a/static/data/abs/methylenecyclopropene_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Methylenecyclopropene -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 93% rename from static/data/abs/methylenecyclopropene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/methylenecyclopropene_EOM-MP2_aug-cc-pVTZ.dat index c1924a5f..62a66407 100644 --- a/static/data/abs/methylenecyclopropene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Methylenecyclopropene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 diff --git a/static/data/abs/methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat index ab28181d..21c98566 100644 --- a/static/data/abs/methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_SCS-CC2_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 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 index 89aaeb96..f6c1ebe9 100644 --- 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 @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 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 index 0a0b968e..858f528c 100644 --- 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 @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 diff --git a/static/data/abs/methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat index 4d0a0448..78dfbaa2 100644 --- a/static/data/abs/methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_SOS-CC2_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 B_1 (\mathrm{R};\pi \rightarrow 3s) 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 diff --git a/static/data/abs/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 5a38e655..00000000 --- a/static/data/abs/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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_EOM-MP2_aug-cc-pVTZ.dat similarity index 91% rename from static/data/abs/nitrosomethane_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat index 38fcc566..b4ab80e4 100644 --- a/static/data/abs/nitrosomethane_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 3 1 A^\prime (\mathrm{R}) 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 index eaafec07..204d8682 100644 --- a/static/data/abs/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_SCS-CC2_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 3 1 A^\prime (\mathrm{R}) 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 index 1d14061e..b3c4bb7f 100644 --- 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 @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 3 1 A^\prime (\mathrm{R}) 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 index 71253c27..4782c333 100644 --- 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 @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 3 1 A^\prime (\mathrm{R}) 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 index 022babb4..ba7d4233 100644 --- a/static/data/abs/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_SOS-CC2_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 3 1 A^\prime (\mathrm{R}) 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_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 4c6bc299..00000000 --- a/static/data/abs/propynal_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Propynal -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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_EOM-MP2_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/propynal_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/propynal_EOM-MP2_aug-cc-pVTZ.dat index de71047b..33cee389 100644 --- a/static/data/abs/propynal_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Propynal # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/static/data/abs/pyrazine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 664cb58a..00000000 --- a/static/data/abs/pyrazine_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyrazine -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{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_EOM-MP2_aug-cc-pVTZ.dat similarity index 94% rename from static/data/abs/pyrazine_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/pyrazine_EOM-MP2_aug-cc-pVTZ.dat index c76feba8..1978882d 100644 --- a/static/data/abs/pyrazine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyrazine # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 @@ -15,8 +15,8 @@ 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 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.50 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \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 diff --git a/static/data/abs/pyrazine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_SCS-CC2_aug-cc-pVTZ.dat index e77165b2..3d7a19d6 100644 --- a/static/data/abs/pyrazine_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_SCS-CC2_aug-cc-pVTZ.dat @@ -15,8 +15,8 @@ 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 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \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 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 index d44a5c65..3980fe3e 100644 --- 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 @@ -15,8 +15,8 @@ 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 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.22 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \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 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 index 402f47eb..6586e15c 100644 --- 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 @@ -15,8 +15,8 @@ 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 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.33 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \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 diff --git a/static/data/abs/pyrazine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_SOS-CC2_aug-cc-pVTZ.dat index 46862623..d435a957 100644 --- a/static/data/abs/pyrazine_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_SOS-CC2_aug-cc-pVTZ.dat @@ -15,8 +15,8 @@ 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 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.27 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R};n \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 diff --git a/static/data/abs/pyridazine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 72829f0d..00000000 --- a/static/data/abs/pyridazine_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Pyridazine -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/pyridazine_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/pyridazine_EOM-MP2_aug-cc-pVTZ.dat index a1d73175..1c452b80 100644 --- a/static/data/abs/pyridazine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyridazine # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/static/data/abs/pyridine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 63a34f72..00000000 --- a/static/data/abs/pyridine_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Pyridine -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/pyridine_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/pyridine_EOM-MP2_aug-cc-pVTZ.dat index 3a42bbf7..dba46a6a 100644 --- a/static/data/abs/pyridine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyridine # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 @@ -13,7 +13,7 @@ 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 diff --git a/static/data/abs/pyridine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_SCS-CC2_aug-cc-pVTZ.dat index a4e7fcbd..f751edc0 100644 --- a/static/data/abs/pyridine_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_SCS-CC2_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 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 index 3c648310..ef227975 100644 --- 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 @@ -13,7 +13,7 @@ 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 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 index 0b1bd25d..53496b7c 100644 --- 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 @@ -13,7 +13,7 @@ 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 diff --git a/static/data/abs/pyridine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_SOS-CC2_aug-cc-pVTZ.dat index a678132b..5154367e 100644 --- a/static/data/abs/pyridine_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_SOS-CC2_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 diff --git a/static/data/abs/pyrimidine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 339914bd..00000000 --- a/static/data/abs/pyrimidine_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Pyrimidine -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/pyrimidine_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/pyrimidine_EOM-MP2_aug-cc-pVTZ.dat index d8dda341..f993a6e1 100644 --- a/static/data/abs/pyrimidine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Pyrimidine # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/static/data/abs/pyrrole_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 05828b04..00000000 --- a/static/data/abs/pyrrole_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Pyrrole -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 91% rename from static/data/abs/pyrrole_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/pyrrole_EOM-MP2_aug-cc-pVTZ.dat index a3e2fafb..93c97bd3 100644 --- a/static/data/abs/pyrrole_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_EOM-MP2_aug-cc-pVTZ.dat @@ -1,20 +1,20 @@ # Molecule : Pyrrole # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.54 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 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_2 (\mathrm{R};\pi \rightarrow 3s) 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 index c465d672..b194287b 100644 --- a/static/data/abs/pyrrole_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_SCS-CC2_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.36 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 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_2 (\mathrm{R};\pi \rightarrow 3s) 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 index cdf414b4..b00d3358 100644 --- 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 @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.37 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 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_2 (\mathrm{R};\pi \rightarrow 3s) 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 index 47fd666c..33fb337e 100644 --- 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 @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.49 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 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_2 (\mathrm{R};\pi \rightarrow 3s) 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 index baf70fcc..2c091fc0 100644 --- a/static/data/abs/pyrrole_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_SOS-CC2_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.43 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 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_2 (\mathrm{R};\pi \rightarrow 3s) 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 deleted file mode 100644 index 7c6d0eab..00000000 --- a/static/data/abs/sicl2_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : \ce{SiCl2} -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 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 deleted file mode 100644 index fcf33494..00000000 --- a/static/data/abs/sicl2_CCSD(2)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : \ce{SiCl2} -# Comment : -# code : -# method : CCSD(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.18 _ _ 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 deleted file mode 100644 index d6e56900..00000000 --- a/static/data/abs/silylidene_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Silylidene -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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 deleted file mode 100644 index fd6964aa..00000000 --- a/static/data/abs/silylidene_CCSD(2)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Silylidene -# Comment : -# code : -# method : CCSD(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#4,1 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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 index 3fce8ec1..16590fcf 100644 --- a/static/data/abs/silylidene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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 + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 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 index bf53f740..56a32707 100644 --- 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 @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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 + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 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 index dbc528f7..75ba711f 100644 --- 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 @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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 + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 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 index dc34c60a..158a71b5 100644 --- a/static/data/abs/silylidene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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 + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 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 deleted file mode 100644 index cb0e1d49..00000000 --- a/static/data/abs/streptocyanine-c1_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Streptocyanine-C1 -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/streptocyanine-c1_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c1_EOM-MP2_aug-cc-pVTZ.dat index 4e9d6397..1e61d8ef 100644 --- a/static/data/abs/streptocyanine-c1_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C1 # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/static/data/abs/tetrazine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 524d6a30..00000000 --- a/static/data/abs/tetrazine_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{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_EOM-MP2_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/tetrazine_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/tetrazine_EOM-MP2_aug-cc-pVTZ.dat index ec301088..4e771dbe 100644 --- a/static/data/abs/tetrazine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Tetrazine # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/static/data/abs/thioacetone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 9addaf27..00000000 --- a/static/data/abs/thioacetone_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Thioacetone -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 89% rename from static/data/abs/thioacetone_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/thioacetone_EOM-MP2_aug-cc-pVTZ.dat index 1f0e55db..64127b6b 100644 --- a/static/data/abs/thioacetone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioacetone # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 @@ -11,7 +11,7 @@ 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 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \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 index 5e980c75..c74541fb 100644 --- a/static/data/abs/thioacetone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_SCS-CC2_aug-cc-pVTZ.dat @@ -11,7 +11,7 @@ 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 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \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 index f2523fa2..f985cf3c 100644 --- 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 @@ -11,7 +11,7 @@ 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 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \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 index 17970818..243dee83 100644 --- 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 @@ -11,7 +11,7 @@ 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 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.66 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \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 index 64c8d2ee..032f2f25 100644 --- a/static/data/abs/thioacetone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_SOS-CC2_aug-cc-pVTZ.dat @@ -11,7 +11,7 @@ 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 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.69 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R};n \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 deleted file mode 100644 index 48e0b205..00000000 --- a/static/data/abs/thioformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/thioformaldehyde_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat index bc547bf1..48e0215f 100644 --- a/static/data/abs/thioformaldehyde_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/static/data/abs/thiophene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index b0e3481a..00000000 --- a/static/data/abs/thiophene_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Thiophene -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 90% rename from static/data/abs/thiophene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/thiophene_EOM-MP2_aug-cc-pVTZ.dat index d566335c..a971b867 100644 --- a/static/data/abs/thiophene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thiophene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 @@ -10,13 +10,13 @@ # 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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_1 (\mathrm{R};\pi \rightarrow 3s) 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 + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 index 6cd47bd6..5017774d 100644 --- a/static/data/abs/thiophene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_SCS-CC2_aug-cc-pVTZ.dat @@ -10,13 +10,13 @@ # 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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_1 (\mathrm{R};\pi \rightarrow 3s) 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 + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 index 25e2e1d8..4935f8df 100644 --- 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 @@ -10,13 +10,13 @@ # 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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_1 (\mathrm{R};\pi \rightarrow 3s) 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 + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 index 9fa1a1b1..c0cab10d 100644 --- 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 @@ -10,13 +10,13 @@ # 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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_1 (\mathrm{R};\pi \rightarrow 3s) 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 + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 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 index 4ea64ffd..33172f18 100644 --- a/static/data/abs/thiophene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_SOS-CC2_aug-cc-pVTZ.dat @@ -10,13 +10,13 @@ # 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 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_1 (\mathrm{R};\pi \rightarrow 3s) 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 + 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.23 _ _ 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 deleted file mode 100644 index adc7568c..00000000 --- a/static/data/abs/thiopropynal_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thiopropynal -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\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_EOM-MP2_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/thiopropynal_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/thiopropynal_EOM-MP2_aug-cc-pVTZ.dat index 1de38113..0dbf1111 100644 --- a/static/data/abs/thiopropynal_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thiopropynal # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/static/data/abs/triazine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 623f1d3f..00000000 --- a/static/data/abs/triazine_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Triazine -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/triazine_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/triazine_EOM-MP2_aug-cc-pVTZ.dat index 8ed6a882..687743a5 100644 --- a/static/data/abs/triazine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Triazine # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/static/data/abs/water_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/water_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index edd21230..00000000 --- a/static/data/abs/water_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Water -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe -####################### ####################### ######################################## ############# ####### ##################### ############# -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_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_EOM-MP2_aug-cc-pVTZ.dat similarity index 88% rename from static/data/abs/water_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/abs/water_EOM-MP2_aug-cc-pVTZ.dat index d0a02f2d..9f8a6e5d 100644 --- a/static/data/abs/water_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 A_2 (\mathrm{R};n \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_2 (\mathrm{R};n \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 index bdab72de..1fe70829 100644 --- a/static/data/abs/water_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/water_SCS-CC2_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 A_2 (\mathrm{R};n \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_2 (\mathrm{R};n \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 index 67b42667..b7b887d5 100644 --- 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 @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 A_2 (\mathrm{R};n \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_2 (\mathrm{R};n \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 index 32c87fa5..7bbafd1c 100644 --- 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 @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 A_2 (\mathrm{R};n \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_2 (\mathrm{R};n \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 index 5b6901c8..da3e0a88 100644 --- a/static/data/abs/water_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/water_SOS-CC2_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # 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 1 1 A_2 (\mathrm{R};n \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_2 (\mathrm{R};n \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 deleted file mode 100644 index 0ca54299..00000000 --- a/static/data/fluo/acetylene_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acetylene -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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_EOM-MP2_aug-cc-pVTZ.dat similarity index 96% rename from static/data/fluo/acetylene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat index 0afee951..906edccc 100644 --- a/static/data/fluo/acetylene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/static/data/fluo/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index c51d71d0..00000000 --- a/static/data/fluo/cyanoacetylene_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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_EOM-MP2_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat index 913f592f..a78d0e91 100644 --- a/static/data/fluo/cyanoacetylene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanoacetylene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/static/data/fluo/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 75d932d9..00000000 --- a/static/data/fluo/cyanogen_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#3,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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_EOM-MP2_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/cyanogen_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/fluo/cyanogen_EOM-MP2_aug-cc-pVTZ.dat index ca0eb994..91f4fe11 100644 --- a/static/data/fluo/cyanogen_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyanogen # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,2 diff --git a/static/data/fluo/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 96f9ea3e..00000000 --- a/static/data/fluo/diazomethane_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Diazomethane -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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_EOM-MP2_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/diazomethane_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat index 389cbbdc..a8c4270d 100644 --- a/static/data/fluo/diazomethane_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/static/data/fluo/formaldehyde_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 59a25efe..00000000 --- a/static/data/fluo/formaldehyde_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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_EOM-MP2_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/formaldehyde_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat index 4a5732f6..75e61fd5 100644 --- a/static/data/fluo/formaldehyde_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/static/data/fluo/ketene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 10957f00..00000000 --- a/static/data/fluo/ketene_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Ketene -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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_EOM-MP2_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/ketene_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat index 896720e1..070822ed 100644 --- a/static/data/fluo/ketene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/static/data/fluo/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index 5f30df92..00000000 --- a/static/data/fluo/nitrosomethane_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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_EOM-MP2_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/nitrosomethane_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/fluo/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat index 5090b0ab..17cefa13 100644 --- a/static/data/fluo/nitrosomethane_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2 diff --git a/static/data/fluo/thioformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index b34b9a3c..00000000 --- a/static/data/fluo/thioformaldehyde_CCCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Thioformaldehyde -# Comment : -# code : -# method : CCCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# set : QUEST#1,2 - -# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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_EOM-MP2_aug-cc-pVTZ.dat similarity index 95% rename from static/data/fluo/thioformaldehyde_CCSD(2)_aug-cc-pVTZ.dat rename to static/data/fluo/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat index fc183959..6caaa166 100644 --- a/static/data/fluo/thioformaldehyde_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : -# method : CCSD(2),aug-cc-pVTZ +# method : EOM-MP2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,2