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Fix QUEST#5 data

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Mickaël Véril 2020-08-13 11:00:49 +02:00
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docs/examples/fromXLSToLaTeX.tex
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\end{dfbOptions}
\begin{tabular}
& Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE(FC) & 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) & & 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) & & 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 & Aza-naphthalene & 10 & 710 & $^1B_{3g}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.31 & 3.05 & 3.24 & 3.15 & & 0.22 & -0.14 & 0.62 & & 0.27 & 0.10 & 0.07 & & & & & 0.17 & -0.09 & 0.10 & 0.00 & & 0.22 & 0.14 & 0.62 & & 0.27 & 0.10 & 0.07 & & & & & 0.17 & 0.09 & 0.10 & 0.00 \\
2 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.09 & 4.41 & 4.08 & 4.25 & & 0.18 & 0.10 & 0.68 & & 0.17 & 0.10 & 0.04 & & & & & -0.19 & 0.13 & -0.20 & -0.04 & & 0.18 & 0.10 & 0.68 & & 0.17 & 0.10 & 0.04 & & & & & 0.19 & 0.13 & 0.20 & 0.04 \\
3 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.44 & 4.36 & 4.35 & 4.36 & & 0.27 & 0.01 & 0.49 & & 0.21 & 0.10 & 0.07 & & & & & 0.10 & 0.02 & 0.01 & 0.02 & & 0.27 & 0.01 & 0.49 & & 0.21 & 0.10 & 0.07 & & & & & 0.10 & 0.02 & 0.01 & 0.02 \\
4 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & \multicolumn{1}{l}{} & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.44 & 5.13 & & 4.85 & 4.65 & 4.65 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.65 & 4.46 & 4.78 & 4.62 & & 0.21 & -0.11 & 0.58 & & 0.30 & 0.10 & 0.10 & & & & & 0.10 & -0.09 & 0.23 & 0.07 & & 0.21 & 0.11 & 0.58 & & 0.30 & 0.10 & 0.10 & & & & & 0.10 & 0.09 & 0.23 & 0.07 \\
5 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & \multicolumn{1}{l}{} & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.13 & 4.84 & 5.64 & & 5.33 & 5.06 & 5.02 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.14 & 4.87 & 5.16 & 5.02 & & 0.24 & -0.05 & 0.75 & & 0.44 & 0.17 & 0.13 & & & & & 0.25 & -0.02 & 0.27 & 0.13 & & 0.24 & 0.05 & 0.75 & & 0.44 & 0.17 & 0.13 & & & & & 0.25 & 0.02 & 0.27 & 0.13 \\
6 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.40 & 5.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.64 & 5.11 & 5.75 & 5.43 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
7 & & 10 & 710 & $^1A_u$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.86 & 5.49 & 5.91 & & 5.68 & 5.52 & 5.45 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.53 & 5.48 & 5.33 & 5.41 & & 0.52 & 0.15 & 0.57 & & 0.34 & 0.18 & 0.11 & & & & & 0.19 & 0.14 & -0.01 & 0.07 & & 0.52 & 0.15 & 0.57 & & 0.34 & 0.18 & 0.11 & & & & & 0.19 & 0.14 & 0.01 & 0.07 \\
8 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.08 & 5.66 & 6.26 & & 5.88 & 5.76 & 5.70 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.50 & 5.64 & 5.51 & 5.58 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
9 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.93 & 5.92 & 6.54 & & 6.08 & 5.94 & 5.90 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.64 & 5.96 & 5.67 & 5.82 & & 0.13 & 0.12 & 0.74 & & 0.28 & 0.14 & 0.10 & & & & & -0.16 & 0.16 & -0.13 & 0.01 & & 0.13 & 0.12 & 0.74 & & 0.28 & 0.14 & 0.10 & & & & & 0.16 & 0.16 & 0.13 & 0.01 \\
10 & & 10 & 710 & $^1A_u$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.90 & 5.83 & 6.64 & & 6.37 & 6.06 & 6.06 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.12 & 5.84 & 6.26 & 6.05 & & -0.02 & -0.09 & 0.72 & & 0.45 & 0.14 & 0.14 & & & & & 0.20 & -0.08 & 0.34 & 0.13 & & 0.02 & 0.09 & 0.72 & & 0.45 & 0.14 & 0.14 & & & & & 0.20 & 0.08 & 0.34 & 0.13 \\
11 & & 10 & 710 & $^1A_g$ & 1 & R & n3s & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & ?? & & 6.11 & 5.96 & 6.98 & & 6.71 & 6.57 & 6.61 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.68 & 6.07 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
12 & & 10 & 710 & $^3B_{3g}$   & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 3.13 & 2.73 & 3.36 & & 3.04 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.04 & 2.76 & 2.88 & 2.82 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
13 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 3.67 & CC3/AVTZ & N & & 3.99 & 3.83 & 4.16 & & 3.70 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.67 & 3.84 & 3.30 & 3.57 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
14 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 3.75 & CC3/AVTZ & N & & 4.19 & 3.98 & 4.15 & & 3.59 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.80 & 3.97 & 3.44 & 3.71 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
15 & & 10 & 710 & $^3B_{1u}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.03 & 3.79 & 4.15 & & 3.89 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.92 & 3.79 & 3.71 & 3.75 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
16 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.58 & 4.33 & 4.80 & & 4.55 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.49 & 4.34 & 4.42 & 4.38 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
17 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.80 & 4.48 & 5.29 & & 4.98 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.85 & 4.52 & 4.96 & 4.74 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
18 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 4.75 & CC3/AVTZ & N & & 5.06 & 5.00 & 5.29 & & 4.83 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.75 & 4.98 & 4.44 & 4.71 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
19 & & 10 & 710 & $^3A_u$ & 3 & V & npi & \multicolumn{1}{l}{} & & 4.87 & CC3/AVTZ & N & & 5.20 & 4.94 & 5.22 & & 5.01 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.02 & 4.93 & 4.82 & 4.88 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
20 & Benzoquinone & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 85.3 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.02 & 2.82 & 3.24 & \multicolumn{1}{r}{2.92} & 3.13 & 2.94 & 2.89 & 2.79 & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2.82 & & 0.20 & 0.00 & 0.42 & 0.10 & 0.31 & 0.12 & 0.07 & -0.03 & 0.37 & 0.48 & 0.33 & 0.13 & -0.10 & 0.09 & -0.01 & & 0.20 & 0.00 & 0.42 & 0.10 & 0.31 & 0.12 & 0.07 & 0.03 & 0.37 & 0.48 & 0.33 & 0.13 & 0.10 & 0.09 & 0.01 \\
21 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 84.1 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.18 & 2.98 & 3.40 & \multicolumn{1}{r}{3.08} & 3.30 & 3.10 & 3.04 & 2.94 & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2.98 & & 0.22 & 0.02 & 0.44 & 0.12 & 0.34 & 0.14 & 0.08 & -0.02 & 0.35 & 0.49 & 0.34 & 0.10 & -0.12 & 0.16 & 0.02 & & 0.22 & 0.02 & 0.44 & 0.12 & 0.34 & 0.14 & 0.08 & 0.02 & 0.35 & 0.49 & 0.34 & 0.10 & 0.12 & 0.16 & 0.02 \\
22 & & 8 & 710 & $^1A_g$ & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.85 & 6.02 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
23 & & 8 & 710 & $^1B_{3g}$   & 1 & V & ppi & 88.6 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.89 & 4.63 & 5.08 & \multicolumn{1}{r}{4.62} & 4.87 & 4.64 & 4.62 & 4.53 & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4.51 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
24 & & 8 & 710 & $^1B_{1u}$   & 1 & V & ppi & 88.4 & \multicolumn{1}{r}{0.471} & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 5.59 & 5.57 & 5.96 & & 5.87 & 5.62 & 5.65 & 5.58 & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5.44 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
25 & & 8 & 710 & $^1B_{3u}$   & 1 & V & npi & 79.8 & \multicolumn{1}{r}{0.001} & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.80 & 5.60 & 6.44 & \multicolumn{1}{r}{6.22} & 6.44 & 6.00 & 5.96 & 5.75 & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5.58 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
26 & & 8 & 710 & $^1B_{2g}$   & 1 & V & npi & 76.2 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.55 & 5.76 & 6.75 & & 6.75 & 6.25 & 6.18 & 5.94 & 6.64 & 6.72 & 6.41 & 6.35 & 5.71 & 5.53 & 5.62 & & 0.60 & -0.19 & 0.80 & & 0.80 & 0.30 & 0.23 & -0.01 & 0.69 & 0.77 & 0.46 & 0.40 & -0.24 & -0.42 & -0.33 & & 0.60 & 0.19 & 0.80 & & 0.80 & 0.30 & 0.23 & 0.01 & 0.69 & 0.77 & 0.46 & 0.40 & 0.24 & 0.42 & 0.33 \\
27 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 74.8 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.78 & 6.32 & 7.27 & & 7.17 & 6.65 & 6.55 & 6.27 & 7.08 & 7.14 & 6.86 & 6.80 & 6.27 & 6.06 & 6.17 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
28 & & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 83.5 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.74 & 6.37 & 6.83 & & 6.73 & 6.50 & 6.48 & 6.34 & 6.92 & 6.96 & 6.77 & 6.67 & 6.29 & 6.22 & 6.26 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
29 & & 8 & 710 & $^1B_{2g}$   & 1 & V & npi & 86.6 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.23 & 7.24 & 7.72 & & 7.59 & 7.32 & 7.31 & 7.20 & 7.74 & 7.81 & 7.62 & 7.50 & 7.20 & 7.12 & 7.16 & & 0.01 & 0.02 & 0.50 & & 0.37 & 0.10 & 0.09 & -0.02 & 0.52 & 0.59 & 0.40 & 0.28 & -0.02 & -0.10 & -0.06 & & 0.01 & 0.02 & 0.50 & & 0.37 & 0.10 & 0.09 & 0.02 & 0.52 & 0.59 & 0.40 & 0.28 & 0.02 & 0.10 & 0.06 \\
30 & & 8 & 710 & $^3B_{1g}$   & 3 & V & npi & 96.0 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.74 & 2.51 & 2.90 & \multicolumn{1}{r}{2.64} & 2.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.56 & 2.93 & 3.03 & 2.86 & 2.71 & 2.42 & 2.63 & 2.53 & & 0.16 & -0.07 & 0.32 & 0.06 & 0.20 & & & -0.02 & 0.35 & 0.45 & 0.28 & 0.13 & -0.16 & 0.05 & -0.06 & & 0.16 & 0.07 & 0.32 & 0.06 & 0.20 & & & 0.02 & 0.35 & 0.45 & 0.28 & 0.13 & 0.16 & 0.05 & 0.06 \\
31 & & 8 & 710 & $^3A_u$ & 3 & V & npi & 95.6 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.91 & 2.68 & 3.05 & \multicolumn{1}{r}{2.81} & 2.94 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.71 & 3.06 & 3.19 & 3.02 & 2.83 & 2.55 & 2.85 & 2.70 & & 0.19 & -0.04 & 0.33 & 0.09 & 0.22 & & & -0.01 & 0.34 & 0.47 & 0.30 & 0.11 & -0.17 & 0.13 & -0.02 & & 0.19 & 0.04 & 0.33 & 0.09 & 0.22 & & & 0.01 & 0.34 & 0.47 & 0.30 & 0.11 & 0.17 & 0.13 & 0.02 \\
32 & & 8 & 710 & $^3B_{1u}$   & 3 & V & ppi & 97.7 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.47 & 3.30 & 3.39 & \multicolumn{1}{r}{2.88} & 3.09 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.14 & 3.37 & 3.39 & 3.36 & 3.22 & 3.26 & 2.84 & 3.05 & & 0.35 & 0.18 & 0.27 & -0.24 & -0.03 & & & 0.02 & 0.25 & 0.27 & 0.24 & 0.10 & 0.14 & -0.28 & -0.07 & & 0.35 & 0.18 & 0.27 & 0.24 & 0.03 & & & 0.02 & 0.25 & 0.27 & 0.24 & 0.10 & 0.14 & 0.28 & 0.07 \\
33 & & 8 & 710 & $^3B_{3g}$   & 3 & V & ppi & 97.9 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.72 & 3.55 & 3.66 & \multicolumn{1}{r}{3.24} & 3.46 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.44 & 3.74 & 3.73 & 3.68 & 3.60 & 3.57 & 3.12 & 3.35 & & 0.26 & 0.09 & 0.20 & -0.22 & 0.00 & & & -0.02 & 0.28 & 0.27 & 0.22 & 0.14 & 0.11 & -0.34 & -0.12 & & 0.26 & 0.09 & 0.20 & 0.22 & 0.00 & & & 0.02 & 0.28 & 0.27 & 0.22 & 0.14 & 0.11 & 0.34 & 0.12 \\
34 & Cyclopentadienone & 6 & 56 & $^1A_2$ & 1 & V & npi & 88.5 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.96 & 2.86 & 3.15 & \multicolumn{1}{r}{2.92} & 3.12 & 2.99 & 2.99 & 2.94 & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2.86 & & 0.02 & -0.08 & 0.21 & -0.02 & 0.18 & 0.05 & 0.05 & 0.00 & 0.20 & 0.33 & 0.20 & -0.03 & -0.23 & 0.07 & -0.08 & & 0.02 & 0.08 & 0.21 & 0.02 & 0.18 & 0.05 & 0.05 & 0.00 & 0.20 & 0.33 & 0.20 & 0.03 & 0.23 & 0.07 & 0.08 \\
35 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 91.2 & \multicolumn{1}{r}{0.004} & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.74 & 3.58 & 3.87 & \multicolumn{1}{r}{3.55} & 3.77 & 3.60 & 3.59 & 3.54 & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3.46 & & 0.16 & 0.00 & 0.29 & -0.03 & 0.19 & 0.02 & 0.01 & -0.04 & 0.36 & 0.35 & 0.23 & 0.18 & 0.05 & -0.30 & -0.13 & & 0.16 & 0.00 & 0.29 & 0.03 & 0.19 & 0.02 & 0.01 & 0.04 & 0.36 & 0.35 & 0.23 & 0.18 & 0.05 & 0.30 & 0.13 \\
36 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 3.1 & \multicolumn{1}{r}{0.000} & 5.02 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.12 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.37 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
37 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 49.9 & \multicolumn{1}{r}{0.131} & 6.00 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 7.10 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.59 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
38 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 73.6 & \multicolumn{1}{r}{0.090} & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.58 & 6.50 & 6.72 & & 6.68 & 6.40 & 6.33 & 6.21 & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\
39 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.50 & 2.34 & 2.43 & \multicolumn{1}{r}{2.11} & 2.28 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.28 & 2.57 & 2.57 & 2.50 & 2.44 & 2.36 & 1.97 & #NOM ? & & 0.21 & 0.05 & 0.14 & -0.18 & -0.01 & & & -0.01 & 0.28 & 0.28 & 0.21 & 0.15 & 0.07 & -0.32 & #NOM ? & & 0.21 & 0.05 & 0.14 & 0.18 & 0.01 & & & 0.01 & 0.28 & 0.28 & 0.21 & 0.15 & 0.07 & 0.32 & #NOM ? \\
40 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 96.9 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.52 & 2.80 & \multicolumn{1}{r}{2.57} & 2.75 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.64 & 2.87 & 2.99 & 2.83 & 2.66 & 2.39 & 2.67 & #NOM ? & & 0.02 & -0.13 & 0.15 & -0.08 & 0.10 & & & -0.01 & 0.22 & 0.34 & 0.18 & 0.01 & -0.26 & 0.02 & #NOM ? & & 0.02 & 0.13 & 0.15 & 0.08 & 0.10 & & & 0.01 & 0.22 & 0.34 & 0.18 & 0.01 & 0.26 & 0.02 & #NOM ? \\
41 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.2 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.42 & 4.31 & 4.31 & \multicolumn{1}{r}{3.95} & 4.13 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.19 & 4.28 & 4.31 & 4.31 & 4.16 & 4.27 & 3.89 & #NOM ? & & 0.23 & 0.12 & 0.12 & -0.24 & -0.06 & & & 0.00 & 0.09 & 0.12 & 0.12 & -0.03 & 0.08 & -0.30 & #NOM ? & & 0.23 & 0.12 & 0.12 & 0.24 & 0.06 & & & 0.00 & 0.09 & 0.12 & 0.12 & 0.03 & 0.08 & 0.30 & #NOM ? \\
42 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.05 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.30 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
43 & Cyclopentadienethione & 6 & 56 & $^1A_2$ & 1 & V & npi & 87.2 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.71 & 1.75 & 1.68 & \multicolumn{1}{r}{1.69} & 1.84 & 1.73 & 1.75 & 1.71 & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & #NOM ? & & 0.01 & 0.05 & -0.02 & -0.01 & 0.14 & 0.03 & 0.05 & 0.01 & 0.15 & 0.26 & 0.19 & -0.02 & -0.08 & -0.14 & #NOM ? & & 0.01 & 0.05 & 0.02 & 0.01 & 0.14 & 0.03 & 0.05 & 0.01 & 0.15 & 0.26 & 0.19 & 0.02 & 0.08 & 0.14 & #NOM ? \\
44 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 85.3 & \multicolumn{1}{r}{0.000} & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.90 & 2.75 & 3.03 & \multicolumn{1}{r}{2.76} & 2.92 & 2.71 & 2.69 & 2.62 & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & #NOM ? & & 0.27 & 0.12 & 0.40 & 0.13 & 0.29 & 0.08 & 0.06 & -0.01 & 0.48 & 0.46 & 0.35 & 0.30 & 0.18 & -0.42 & #NOM ? & & 0.27 & 0.12 & 0.40 & 0.13 & 0.29 & 0.08 & 0.06 & 0.01 & 0.48 & 0.46 & 0.35 & 0.30 & 0.18 & 0.42 & #NOM ? \\
45 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 1.1 & \multicolumn{1}{r}{0.000} & 3.16 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.34 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
46 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 89.2 & \multicolumn{1}{r}{0.378} & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 5.01 & 5.02 & & 5.11 & 4.96 & 4.99 & 4.94 & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & #NOM ? & & 0.05 & 0.05 & 0.06 & & 0.15 & 0.00 & 0.03 & -0.02 & 0.06 & 0.20 & 0.15 & -0.12 & -0.11 & -0.42 & #NOM ? & & 0.05 & 0.05 & 0.06 & & 0.15 & 0.00 & 0.03 & 0.02 & 0.06 & 0.20 & 0.15 & 0.12 & 0.11 & 0.42 & #NOM ? \\
47 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 51.7 & \multicolumn{1}{r}{0.003} & 5.43 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.89 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.19 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
48 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 97.0 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.43 & 1.41 & 1.38 & \multicolumn{1}{r}{1.47} & 1.47 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.47 & 1.62 & 1.71 & 1.61 & 1.47 & 1.31 & 1.32 & #NOM ? & & -0.04 & -0.06 & -0.09 & 0.00 & 0.00 & & & 0.00 & 0.15 & 0.24 & 0.14 & 0.00 & -0.16 & -0.15 & #NOM ? & & 0.04 & 0.06 & 0.09 & 0.00 & 0.00 & & & 0.00 & 0.15 & 0.24 & 0.14 & 0.00 & 0.16 & 0.15 & #NOM ? \\
49 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.1 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.15 & 1.97 & 2.07 & \multicolumn{1}{r}{1.78} & 1.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.88 & 2.22 & 2.22 & 2.14 & 2.08 & 1.99 & 1.52 & #NOM ? & & 0.27 & 0.09 & 0.19 & -0.10 & -0.10 & & & 0.00 & 0.34 & 0.34 & 0.26 & 0.20 & 0.11 & -0.36 & #NOM ? & & 0.27 & 0.09 & 0.19 & 0.10 & 0.10 & & & 0.00 & 0.34 & 0.34 & 0.26 & 0.20 & 0.11 & 0.36 & #NOM ? \\
50 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.1 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.60 & 2.54 & \multicolumn{1}{r}{2.26} & 2.26 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.52 & 2.60 & 2.63 & 2.62 & 2.48 & 2.55 & 2.18 & #NOM ? & & 0.16 & 0.09 & 0.03 & -0.25 & -0.25 & & & 0.01 & 0.09 & 0.12 & 0.11 & -0.03 & 0.04 & -0.33 & #NOM ? & & 0.16 & 0.09 & 0.03 & 0.25 & 0.25 & & & 0.01 & 0.09 & 0.12 & 0.11 & 0.03 & 0.04 & 0.33 & #NOM ? \\
51 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.39 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.35 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
52 & Hexatriene & 6 & 56 & $^1B_u$   & 1 & V & ppi & 92.2 & \multicolumn{1}{r}{1.115} & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.31 & 5.21 & 5.41 & & 5.47 & 5.33 & 5.36 & 5.34 & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5.14 & & -0.06 & -0.16 & 0.04 & & 0.10 & -0.04 & -0.01 & -0.03 & 0.03 & 0.08 & 0.00 & -0.14 & -0.21 & -0.25 & -0.23 & & 0.06 & 0.16 & 0.04 & & 0.10 & 0.04 & 0.01 & 0.03 & 0.03 & 0.08 & 0.00 & 0.14 & 0.21 & 0.25 & 0.23 \\
53 & & 6 & 56 & $^1A_g$ & 1 & V & ppi & 65.3 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.77 & 6.46 & 6.65 & & 6.57 & 6.14 & 5.91 & 5.75 & 6.84 & 6.82 & 6.70 & 6.68 & 6.53 & 4.66 & 5.60 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
54 & & 6 & 56 & $^1A_u$   & 1 & R & p3s & 93.6 & \multicolumn{1}{r}{0.009} & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.70 & 5.95 & \multicolumn{1}{r}{5.90} & 5.85 & 5.79 & 5.80 & 5.78 & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5.66 & & 0.01 & -0.09 & 0.16 & 0.11 & 0.06 & 0.00 & 0.01 & -0.01 & 0.24 & 0.19 & 0.09 & 0.14 & -0.02 & -0.24 & -0.13 & & 0.01 & 0.09 & 0.16 & 0.11 & 0.06 & 0.00 & 0.01 & 0.01 & 0.24 & 0.19 & 0.09 & 0.14 & 0.02 & 0.24 & 0.13 \\
55 & & 6 & 56 & $^1B_g$ & 1 & R & p3p & 93.5 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.94 & 5.84 & 6.09 & \multicolumn{1}{r}{6.01} & 6.00 & 5.93 & 5.94 & 5.86 & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5.81 & & 0.00 & -0.10 & 0.15 & 0.07 & 0.06 & -0.01 & 0.00 & -0.08 & 0.26 & 0.22 & 0.11 & 0.16 & -0.03 & -0.24 & -0.14 & & 0.00 & 0.10 & 0.15 & 0.07 & 0.06 & 0.01 & 0.00 & 0.08 & 0.26 & 0.22 & 0.11 & 0.16 & 0.03 & 0.24 & 0.14 \\
56 & & 6 & 56 & $^1B_u$   & 3 & V & ppi & 97.9 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.98 & 2.84 & 2.83 & \multicolumn{1}{r}{2.53} & 2.68 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.73 & 2.98 & 2.98 & 2.93 & 2.86 & 2.85 & 2.44 & 2.65 & & 0.25 & 0.11 & 0.10 & -0.20 & -0.05 & & & 0.00 & 0.25 & 0.25 & 0.20 & 0.13 & 0.12 & -0.29 & -0.08 & & 0.25 & 0.11 & 0.10 & 0.20 & 0.05 & & & 0.00 & 0.25 & 0.25 & 0.20 & 0.13 & 0.12 & 0.29 & 0.08 \\
57 & & 6 & 56 & $^1A_g$ & 3 & V & ppi & 98.3 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.53 & 4.46 & 4.36 & \multicolumn{1}{r}{4.26} & 4.32 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.36 & 4.43 & 4.43 & 4.44 & 4.32 & 4.45 & 4.07 & 4.26 & & 0.17 & 0.10 & 0.00 & -0.10 & -0.04 & & & 0.00 & 0.07 & 0.07 & 0.08 & -0.04 & 0.09 & -0.29 & -0.10 & & 0.17 & 0.10 & 0.00 & 0.10 & 0.04 & & & 0.00 & 0.07 & 0.07 & 0.08 & 0.04 & 0.09 & 0.29 & 0.10 \\
58 & Maleimide & 7 & 710 & $^1B_1$   & 1 & V & npi & 87.6 & \multicolumn{1}{r}{0.000} & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.86 & 3.70 & 4.15 & \multicolumn{1}{r}{3.86} & 4.07 & 3.89 & 3.87 & 3.78 & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & #NOM ? & & 0.06 & -0.10 & 0.35 & 0.06 & 0.27 & 0.09 & 0.07 & -0.02 & 0.24 & 0.39 & 0.23 & -0.02 & -0.26 & 0.27 & #NOM ? & & 0.06 & 0.10 & 0.35 & 0.06 & 0.27 & 0.09 & 0.07 & 0.02 & 0.24 & 0.39 & 0.23 & 0.02 & 0.26 & 0.27 & #NOM ? \\
59 & & 7 & 710 & $^1A_2$ & 1 & V & npi & 85.9 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.52 & 4.87 & \multicolumn{1}{r}{4.59} & 4.82 & 4.64 & 4.60 & 4.51 & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & #NOM ? & & 0.14 & 0.00 & 0.35 & 0.07 & 0.30 & 0.12 & 0.08 & -0.01 & 0.22 & 0.40 & 0.28 & -0.03 & -0.19 & 0.24 & #NOM ? & & 0.14 & 0.00 & 0.35 & 0.07 & 0.30 & 0.12 & 0.08 & 0.01 & 0.22 & 0.40 & 0.28 & 0.03 & 0.19 & 0.24 & #NOM ? \\
60 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 88.2 & \multicolumn{1}{r}{0.025} & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.39 & 4.87 & 5.32 & \multicolumn{1}{r}{4.85} & 5.16 & 4.94 & 4.95 & 4.86 & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & #NOM ? & & 0.50 & -0.02 & 0.43 & -0.04 & 0.27 & 0.05 & 0.06 & -0.03 & 0.31 & 0.35 & 0.22 & 0.06 & -0.07 & -0.01 & #NOM ? & & 0.50 & 0.02 & 0.43 & 0.04 & 0.27 & 0.05 & 0.06 & 0.03 & 0.31 & 0.35 & 0.22 & 0.06 & 0.07 & 0.01 & #NOM ? \\
61 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 89.1 & \multicolumn{1}{r}{0.373} & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 6.22 & 6.53 & & 6.48 & 6.25 & 6.26 & 6.18 & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & #NOM ? & & -0.47 & 0.01 & 0.32 & & 0.27 & 0.04 & 0.05 & -0.03 & 0.19 & 0.31 & 0.22 & -0.03 & -0.10 & -0.01 & #NOM ? & & 0.47 & 0.01 & 0.32 & & 0.27 & 0.04 & 0.05 & 0.03 & 0.19 & 0.31 & 0.22 & 0.03 & 0.10 & 0.01 & #NOM ? \\
62 & & 7 & 710 & $^1B_2$   & 1 & R & n3s & 89.1 & \multicolumn{1}{r}{0.034} & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.65 & 6.71 & 7.58 & & 7.46 & 7.28 & 7.31 & 7.19 & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & #NOM ? & & -0.55 & -0.49 & 0.38 & & 0.26 & 0.08 & 0.11 & -0.01 & 0.19 & 0.21 & -0.03 & -0.01 & -0.49 & 0.60 & #NOM ? & & 0.55 & 0.49 & 0.38 & & 0.26 & 0.08 & 0.11 & 0.01 & 0.19 & 0.21 & 0.03 & 0.01 & 0.49 & 0.60 & #NOM ? \\
63 & & 7 & 710 & $^3B_1$   & 3 & V & npi & 96.3 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.67 & 3.45 & 3.87 & \multicolumn{1}{r}{3.53} & 3.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.56 & 3.85 & 3.99 & 3.81 & 3.61 & 3.31 & 3.46 & #NOM ? & & 0.10 & -0.12 & 0.30 & -0.04 & 0.21 & & & -0.01 & 0.28 & 0.42 & 0.24 & 0.04 & -0.26 & -0.11 & #NOM ? & & 0.10 & 0.12 & 0.30 & 0.04 & 0.21 & & & 0.01 & 0.28 & 0.42 & 0.24 & 0.04 & 0.26 & 0.11 & #NOM ? \\
64 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 98.4 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.98 & 3.85 & 3.88 & \multicolumn{1}{r}{3.40} & 3.71 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.73 & 3.92 & 3.93 & 3.90 & 3.80 & 3.85 & 3.79 & #NOM ? & & 0.24 & 0.11 & 0.14 & -0.34 & -0.03 & & & -0.01 & 0.18 & 0.19 & 0.16 & 0.06 & 0.11 & 0.05 & #NOM ? & & 0.24 & 0.11 & 0.14 & 0.34 & 0.03 & & & 0.01 & 0.18 & 0.19 & 0.16 & 0.06 & 0.11 & 0.05 & #NOM ? \\
65 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 96.9 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.67 & 4.32 & 4.58 & & 4.35 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.25 & 4.59 & 4.67 & 4.55 & 4.38 & 4.23 & 4.20 & #NOM ? & & 0.43 & 0.08 & 0.34 & & 0.11 & & & 0.01 & 0.35 & 0.43 & 0.31 & 0.14 & -0.01 & -0.04 & #NOM ? & & 0.43 & 0.08 & 0.34 & & 0.11 & & & 0.01 & 0.35 & 0.43 & 0.31 & 0.14 & 0.01 & 0.04 & #NOM ? \\
66 & & 7 & 710 & $^3A_2$ & 3 & V & npi & 96.1 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.44 & 4.27 & 4.58 & \multicolumn{1}{r}{4.26} & 4.51 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.31 & 4.55 & 4.71 & 4.57 & 4.32 & 4.08 & 4.50 & #NOM ? & & 0.12 & -0.05 & 0.26 & -0.06 & 0.19 & & & -0.01 & 0.23 & 0.39 & 0.25 & 0.00 & -0.24 & 0.18 & #NOM ? & & 0.12 & 0.05 & 0.26 & 0.06 & 0.19 & & & 0.01 & 0.23 & 0.39 & 0.25 & 0.00 & 0.24 & 0.18 & #NOM ? \\
67 & Naphthalene & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 85.8 & & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.49 & 4.45 & 4.82 & & 4.45 & 4.39 & 4.34 & 4.30 & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & #NOM ? & & 0.22 & 0.18 & 0.55 & & 0.18 & 0.12 & 0.07 & 0.03 & 0.08 & 0.08 & 0.11 & -0.14 & 0.19 & -0.08 & #NOM ? & & 0.22 & 0.18 & 0.55 & & 0.18 & 0.12 & 0.07 & 0.03 & 0.08 & 0.08 & 0.11 & 0.14 & 0.19 & 0.08 & #NOM ? \\
68 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.3 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.15 & 4.82 & 5.30 & & 5.05 & 4.94 & 4.92 & 4.87 & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & #NOM ? & & 0.25 & -0.08 & 0.40 & & 0.15 & 0.04 & 0.02 & -0.03 & 0.03 & 0.06 & 0.02 & -0.16 & -0.09 & -0.14 & #NOM ? & & 0.25 & 0.08 & 0.40 & & 0.15 & 0.04 & 0.02 & 0.03 & 0.03 & 0.06 & 0.02 & 0.16 & 0.09 & 0.14 & #NOM ? \\
69 & & 10 & 710 & $^1A_u$ & 1 & R & p3s & 92.7 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.67 & 5.56 & 5.98 & & 5.70 & 5.67 & 5.66 & 5.63 & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & #NOM ? & & 0.02 & -0.09 & 0.33 & & 0.05 & 0.02 & 0.01 & -0.02 & 0.16 & 0.10 & 0.04 & 0.04 & -0.03 & -0.16 & #NOM ? & & 0.02 & 0.09 & 0.33 & & 0.05 & 0.02 & 0.01 & 0.02 & 0.16 & 0.10 & 0.04 & 0.04 & 0.03 & 0.16 & #NOM ? \\
70 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 84.7 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.19 & 5.87 & 6.38 & & 6.11 & 5.98 & 5.93 & 5.83 & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & #NOM ? & & 0.35 & 0.03 & 0.54 & & 0.27 & 0.14 & 0.09 & -0.01 & 0.27 & 0.26 & 0.18 & 0.09 & 0.06 & -0.04 & #NOM ? & & 0.35 & 0.03 & 0.54 & & 0.27 & 0.14 & 0.09 & 0.01 & 0.27 & 0.26 & 0.18 & 0.09 & 0.06 & 0.04 & #NOM ? \\
71 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.32 & 6.12 & 6.50 & & 6.17 & 6.05 & 6.01 & 5.94 & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\
72 & & 10 & 710 & $^1B_{3g}$   & 1 & R & p3p & \multicolumn{1}{l}{} & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.07 & 5.97 & 6.41 & & 6.14 & 6.08 & 6.06 & 6.04 & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & #NOM ? & & 0.00 & -0.10 & 0.34 & & 0.07 & 0.01 & -0.01 & -0.03 & 0.16 & 0.11 & 0.04 & 0.04 & -0.04 & -0.15 & #NOM ? & & 0.00 & 0.10 & 0.34 & & 0.07 & 0.01 & 0.01 & 0.03 & 0.16 & 0.11 & 0.04 & 0.04 & 0.04 & 0.15 & #NOM ? \\
73 & & 10 & 710 & $^1B_{2g}$   & 1 & R & p3p & 92.5 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.04 & 5.94 & 6.38 & & 6.10 & 6.11 & 6.09 & 6.07 & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & #NOM ? & & -0.05 & -0.15 & 0.29 & & 0.01 & 0.02 & 0.00 & -0.02 & 0.22 & 0.06 & -0.01 & 0.01 & -0.09 & -0.20 & #NOM ? & & 0.05 & 0.15 & 0.29 & & 0.01 & 0.02 & 0.00 & 0.02 & 0.22 & 0.06 & 0.01 & 0.01 & 0.09 & 0.20 & #NOM ? \\
74 & & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 90.6 & & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.30 & 6.08 & 6.65 & & 6.36 & 6.19 & 6.22 & 6.15 & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\
75 & & 10 & 710 & $^1B_{1u}$   & 1 & R & p3s & 91.9 & & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.37 & 6.35 & 6.32 & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & #NOM ? & & 0.09 & -0.06 & 0.39 & & 0.05 & 0.04 & 0.02 & -0.01 & 0.11 & 0.04 & 0.01 & -0.02 & 0.00 & -0.14 & #NOM ? & & 0.09 & 0.06 & 0.39 & & 0.05 & 0.04 & 0.02 & 0.01 & 0.11 & 0.04 & 0.01 & 0.02 & 0.00 & 0.14 & #NOM ? \\
76 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.2 & & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.30 & 6.40 & 6.90 & & 6.60 & 6.44 & 6.46 & 6.39 & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & #NOM ? & & -0.12 & -0.02 & 0.48 & & 0.18 & 0.02 & 0.04 & -0.03 & 0.06 & 0.07 & 0.03 & -0.14 & -0.03 & -0.11 & #NOM ? & & 0.12 & 0.02 & 0.48 & & 0.18 & 0.02 & 0.04 & 0.03 & 0.06 & 0.07 & 0.03 & 0.14 & 0.03 & 0.11 & #NOM ? \\
77 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 87.5 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.06 & 6.50 & 7.05 & & 6.78 & 6.54 & 6.54 & 6.46 & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & #NOM ? & & 0.58 & 0.02 & 0.57 & & 0.30 & 0.06 & 0.06 & -0.02 & 0.18 & 0.17 & 0.12 & -0.03 & 0.04 & -0.09 & #NOM ? & & 0.58 & 0.02 & 0.57 & & 0.30 & 0.06 & 0.06 & 0.02 & 0.18 & 0.17 & 0.12 & 0.03 & 0.04 & 0.09 & #NOM ? \\
78 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 71.5 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.35 & 7.16 & 7.27 & & 7.41 & 7.30 & 7.09 & 6.87 & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & 0.48 & 0.29 & 0.40 & & 0.54 & 0.43 & 0.22 & 0.00 & 0.47 & 0.43 & 0.39 & 0.26 & 0.33 & & & & 0.48 & 0.29 & 0.40 & & 0.54 & 0.43 & 0.22 & 0.00 & 0.47 & 0.43 & 0.39 & 0.26 & 0.33 & & \\
79 & & 10 & 710 & $^1B_{2u}$   & 3 & V & ppi & 97.7 & & 3.17 & CC3/AVTZ & N & & 3.54 & 3.32 & 3.47 & & 3.07 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.17 & 3.36 & 3.37 & 3.35 & 3.22 & 3.32 & 2.92 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\
80 & & 10 & 710 & $^1B_{3u}$   & 3 & V & ppi & 96.6 & & 4.16 & CC3/AVTZ & N & & 4.45 & 4.34 & 4.48 & & 4.24 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.16 & 4.30 & 4.31 & 4.32 & 4.13 & 4.32 & 3.90 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\
81 & & 10 & 710 & $^1B_{1g}$   & 3 & V & ppi & 97.8 & & 4.48 & CC3/AVTZ & N & & 4.75 & 4.64 & 4.73 & & 4.44 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.48 & 4.60 & 4.60 & 4.62 & 4.47 & 4.63 & 4.23 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\
82 & & 10 & 710 & $^1B_{2u}$   & 3 & V & ppi & 96.8 & & 4.64 & CC3/AVTZ & N & & 4.88 & 4.86 & 5.08 & & 4.67 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.64 & 4.79 & 4.80 & 4.82 & 4.62 & 4.84 & 4.39 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\
83 & & 10 & 710 & $^1B_{3u}$   & 3 & V & ppi & 97.5 & & 4.95 & CC3/AVTZ & N & & 5.08 & 4.98 & 5.22 & & 4.94 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.95 & 5.12 & 5.15 & 5.09 & 4.95 & 4.96 & 4.68 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\
84 & & 10 & 710 & $^1A_g$ & 3 & V & ppi & 97.3 & & 5.49 & CC3/AVTZ & N & & 5.79 & 5.71 & 5.78 & & 5.53 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.49 & 5.57 & 5.57 & 5.62 & 5.42 & 5.69 & 5.23 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\
85 & & 10 & 710 & $^1B_{1g}$   & 3 & V & ppi & 95.6 & & 6.17 & CC3/AVTZ & N & & 6.58 & 6.12 & 6.69 & & 6.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.17 & 6.45 & 6.44 & 6.33 & 6.27 & 6.15 & 6.15 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\
86 & & 10 & 710 & $^1A_g$ & 3 & V & ppi & 95.2 & & 6.39 & CC3/AVTZ & N & & 6.66 & 6.57 & 6.83 & & 6.56 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.39 & 6.69 & 6.69 & 6.65 & 6.53 & 6.57 & 6.16 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\
87 & Nitroxyl & 2 & 13 & $^1A^{\prime\prime}$   & 1 & V & npi & 93.2 & \multicolumn{1}{r}{0.000} & 1.74 & exFCI/AVTZ & Y & & 1.80 & 1.74 & 1.74 & \multicolumn{1}{r}{1.56} & 1.76 & 1.74 & 1.75 & 1.75 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1.59 & & 0.06 & 0.00 & 0.00 & -0.18 & 0.02 & 0.00 & 0.01 & 0.01 & 0.14 & 0.19 & 0.13 & -0.06 & -0.06 & -0.24 & -0.15 & & 0.06 & 0.00 & 0.00 & 0.18 & 0.02 & 0.00 & 0.01 & 0.01 & 0.14 & 0.19 & 0.13 & 0.06 & 0.06 & 0.24 & 0.15 \\
88 & & 2 & 13 & $^1A^\prime$   & 1 & V & dou & 0.3 & \multicolumn{1}{r}{0.000} & 4.33 & exFCI/AVTZ & Y & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.51 & 5.26 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.55 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\
89 & & 2 & 13 & $^1A^\prime$   & 1 & R & non-d & 92.4 & \multicolumn{1}{r}{0.038} & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.81 & 5.72 & 6.33 & \multicolumn{1}{r}{6.26} & 6.30 & 6.25 & 6.29 & 6.26 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & #NOM ? & & -0.46 & -0.55 & 0.06 & -0.01 & 0.03 & -0.02 & 0.02 & -0.01 & 0.00 & -0.02 & -0.20 & -0.18 & -0.54 & 0.15 & #NOM ? & & 0.46 & 0.55 & 0.06 & 0.01 & 0.03 & 0.02 & 0.02 & 0.01 & 0.00 & 0.02 & 0.20 & 0.18 & 0.54 & 0.15 & #NOM ? \\
90 & & 2 & 13 & $^3A^{\prime\prime}$   & 3 & V & npi & 99.2 & & 0.88 & exFCI/AVTZ & Y & & 0.91 & 0.84 & 0.84 & \multicolumn{1}{r}{0.75} & 0.85 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & #NOM ? & & 0.03 & -0.04 & -0.04 & -0.13 & -0.03 & & & 0.00 & 0.20 & 0.25 & 0.15 & 0.03 & -0.10 & -0.29 & #NOM ? & & 0.03 & 0.04 & 0.04 & 0.13 & 0.03 & & & 0.00 & 0.20 & 0.25 & 0.15 & 0.03 & 0.10 & 0.29 & #NOM ? \\
91 & & 2 & 13 & $^3A^\prime$   & 3 & V & ppi & 98.5 & & 5.61 & exFCI/AVTZ & Y & & 5.72 & 5.44 & 5.73 & \multicolumn{1}{r}{5.25} & 5.49 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.59 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & #NOM ? & & 0.11 & -0.17 & 0.12 & -0.36 & -0.12 & & & -0.02 & -0.02 & 0.02 & 0.20 & -0.12 & -0.15 & -0.53 & #NOM ? & & 0.11 & 0.17 & 0.12 & 0.36 & 0.12 & & & 0.02 & 0.02 & 0.02 & 0.20 & 0.12 & 0.15 & 0.53 & #NOM ? \\
92 & Streptocyanine-C3 & 5 & 56 & $^1B_2$   & 1 & V & ppi & 87.2 & \multicolumn{1}{r}{0.755} & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.92 & 4.93 & \multicolumn{1}{r}{4.41} & 4.94 & 4.82 & 4.85 & 4.82 & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & #NOM ? & & -0.06 & 0.10 & 0.11 & -0.41 & 0.12 & 0.00 & 0.03 & 0.00 & -0.11 & 0.05 & 0.07 & -0.33 & -0.11 & -0.06 & #NOM ? & & 0.06 & 0.10 & 0.11 & 0.41 & 0.12 & 0.00 & 0.03 & 0.00 & 0.11 & 0.05 & 0.07 & 0.33 & 0.11 & 0.06 & #NOM ? \\
93 & & 5 & 56 & $^3B_2$   & 3 & V & ppi & 98.0 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.62 & 3.57 & 3.52 & \multicolumn{1}{r}{3.31} & 3.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.44 & 3.66 & 3.70 & 3.66 & 3.50 & 3.51 & 3.23 & #NOM ? & & 0.18 & 0.13 & 0.08 & -0.13 & -0.04 & & & 0.00 & 0.22 & 0.26 & 0.22 & 0.06 & 0.07 & -0.21 & #NOM ? & & 0.18 & 0.13 & 0.08 & 0.13 & 0.04 & & & 0.00 & 0.22 & 0.26 & 0.22 & 0.06 & 0.07 & 0.21 & #NOM ? \\
94 & Streptocyanine-C5 & 7 & 710 & $^1B_2$   & 1 & V & ppi & 85.8 & \multicolumn{1}{r}{1.182} & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.77 & 3.86 & & 3.79 & 3.68 & 3.69 & 3.66 & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & #NOM ? & & -0.04 & 0.13 & 0.22 & & 0.15 & 0.04 & 0.05 & 0.02 & -0.08 & 0.07 & 0.09 & -0.31 & -0.10 & -0.10 & #NOM ? & & 0.04 & 0.13 & 0.22 & & 0.15 & 0.04 & 0.05 & 0.02 & 0.08 & 0.07 & 0.09 & 0.31 & 0.10 & 0.10 & #NOM ? \\
95 & & 7 & 710 & $^3B_2$   & 3 & V & ppi & 97.7 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.68 & 2.60 & 2.65 & \multicolumn{1}{r}{2.32} & 2.45 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.48 & 2.73 & 2.76 & 2.71 & 2.56 & 2.54 & 2.25 & #NOM ? & & 0.21 & 0.13 & 0.18 & -0.15 & -0.02 & & & 0.01 & 0.26 & 0.29 & 0.24 & 0.09 & 0.07 & -0.22 & #NOM ? & & 0.21 & 0.13 & 0.18 & 0.15 & 0.02 & & & 0.01 & 0.26 & 0.29 & 0.24 & 0.09 & 0.07 & 0.22 & #NOM ? \\
96 & Thioacrolein & 4 & 4 & $^1A^{\prime\prime}$   & 1 & V & npi & 86.4 & \multicolumn{1}{r}{0.000} & 2.11 & CCSDT/AVTZ & Y & & 2.22 & 2.28 & 2.04 & \multicolumn{1}{r}{2.14} & 2.26 & 2.16 & 2.17 & 2.14 & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & #NOM ? & & 0.11 & 0.17 & -0.07 & 0.03 & 0.15 & 0.05 & 0.06 & 0.03 & 0.16 & 0.29 & 0.25 & -0.01 & 0.03 & -0.13 & #NOM ? & & 0.11 & 0.17 & 0.07 & 0.03 & 0.15 & 0.05 & 0.06 & 0.03 & 0.16 & 0.29 & 0.25 & 0.01 & 0.03 & 0.13 & #NOM ? \\
97 & & 4 & 4 & $^3A^{\prime\prime}$   & 3 & V & npi & 96.9 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.96 & 1.96 & 1.78 & \multicolumn{1}{r}{1.90} & 1.98 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.93 & 2.06 & 2.17 & 2.10 & 1.92 & 1.85 & 1.77 & #NOM ? & & 0.05 & 0.05 & -0.13 & -0.01 & 0.07 & & & 0.02 & 0.15 & 0.26 & 0.19 & 0.01 & -0.06 & -0.14 & #NOM ? & & 0.05 & 0.05 & 0.13 & 0.01 & 0.07 & & & 0.02 & 0.15 & 0.26 & 0.19 & 0.01 & 0.06 & 0.14 & #NOM ? \\
\end{tabular}
& Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE(FC) & 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 & Aza-naphthalene & 10 & 710 & $^1B_{3g}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.31 & 3.05 & 3.24 & 3.15 \\
2 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.09 & 4.41 & 4.08 & 4.25 \\
3 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.44 & 4.36 & 4.35 & 4.36 \\
4 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & \multicolumn{1}{l}{} & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.44 & 5.13 & & 4.85 & 4.65 & 4.65 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.65 & 4.46 & 4.78 & 4.62 \\
5 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & \multicolumn{1}{l}{} & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.13 & 4.84 & 5.64 & & 5.33 & 5.06 & 5.02 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.14 & 4.87 & 5.16 & 5.02 \\
6 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.40 & 5.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.64 & 5.11 & 5.75 & 5.43 \\
7 & & 10 & 710 & $^1A_u$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.86 & 5.49 & 5.91 & & 5.68 & 5.52 & 5.45 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.53 & 5.48 & 5.33 & 5.41 \\
8 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.08 & 5.66 & 6.26 & & 5.88 & 5.76 & 5.70 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.50 & 5.64 & 5.51 & 5.58 \\
9 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.93 & 5.92 & 6.54 & & 6.08 & 5.94 & 5.90 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.64 & 5.96 & 5.67 & 5.82 \\
10 & & 10 & 710 & $^1A_u$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.90 & 5.83 & 6.64 & & 6.37 & 6.06 & 6.06 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.12 & 5.84 & 6.26 & 6.05 \\
11 & & 10 & 710 & $^1A_g$ & 1 & R & n3s & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & ?? & & 6.11 & 5.96 & 6.98 & & 6.71 & 6.57 & 6.61 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.68 & 6.07 & \multicolumn{1}{l}{} & \\
12 & & 10 & 710 & $^3B_{3g}$   & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 3.13 & 2.73 & 3.36 & & 3.04 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.04 & 2.76 & 2.88 & 2.82 \\
13 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 3.67 & CC3/AVTZ & N & & 3.99 & 3.83 & 4.16 & & 3.70 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.67 & 3.84 & 3.30 & 3.57 \\
14 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 3.75 & CC3/AVTZ & N & & 4.19 & 3.98 & 4.15 & & 3.59 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.80 & 3.97 & 3.44 & 3.71 \\
15 & & 10 & 710 & $^3B_{1u}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.03 & 3.79 & 4.15 & & 3.89 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.92 & 3.79 & 3.71 & 3.75 \\
16 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.58 & 4.33 & 4.80 & & 4.55 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.49 & 4.34 & 4.42 & 4.38 \\
17 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.80 & 4.48 & 5.29 & & 4.98 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.85 & 4.52 & 4.96 & 4.74 \\
18 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 4.75 & CC3/AVTZ & N & & 5.06 & 5.00 & 5.29 & & 4.83 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.75 & 4.98 & 4.44 & 4.71 \\
19 & & 10 & 710 & $^3A_u$ & 3 & V & npi & \multicolumn{1}{l}{} & & 4.87 & CC3/AVTZ & N & & 5.20 & 4.94 & 5.22 & & 5.01 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.02 & 4.93 & 4.82 & 4.88 \\
20 & Benzoquinone & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 85.3 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.02 & 2.82 & 3.24 & \multicolumn{1}{r}{2.92} & 3.13 & 2.94 & 2.89 & 2.79 & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2.82 \\
21 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 84.1 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.18 & 2.98 & 3.40 & \multicolumn{1}{r}{3.08} & 3.30 & 3.10 & 3.04 & 2.94 & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2.98 \\
22 & & 8 & 710 & $^1A_g$ & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.85 & 6.02 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} \\
23 & & 8 & 710 & $^1B_{3g}$   & 1 & V & ppi & 88.6 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.89 & 4.63 & 5.08 & \multicolumn{1}{r}{4.62} & 4.87 & 4.64 & 4.62 & 4.53 & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4.51 \\
24 & & 8 & 710 & $^1B_{1u}$   & 1 & V & ppi & 88.4 & \multicolumn{1}{r}{0.471} & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 5.59 & 5.57 & 5.96 & & 5.87 & 5.62 & 5.65 & 5.58 & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5.44 \\
25 & & 8 & 710 & $^1B_{3u}$   & 1 & V & npi & 79.8 & \multicolumn{1}{r}{0.001} & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.80 & 5.60 & 6.44 & \multicolumn{1}{r}{6.22} & 6.44 & 6.00 & 5.96 & 5.75 & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5.58 \\
26 & & 8 & 710 & $^1B_{2g}$   & 1 & V & npi & 76.2 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.55 & 5.76 & 6.75 & & 6.75 & 6.25 & 6.18 & 5.94 & 6.64 & 6.72 & 6.41 & 6.35 & 5.71 & 5.53 & 5.62 \\
27 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 74.8 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.78 & 6.32 & 7.27 & & 7.17 & 6.65 & 6.55 & 6.27 & 7.08 & 7.14 & 6.86 & 6.80 & 6.27 & 6.06 & 6.17 \\
28 & & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 83.5 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.74 & 6.37 & 6.83 & & 6.73 & 6.50 & 6.48 & 6.34 & 6.92 & 6.96 & 6.77 & 6.67 & 6.29 & 6.22 & 6.26 \\
29 & & 8 & 710 & $^1B_{2g}$   & 1 & V & npi & 86.6 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.23 & 7.24 & 7.72 & & 7.59 & 7.32 & 7.31 & 7.20 & 7.74 & 7.81 & 7.62 & 7.50 & 7.20 & 7.12 & 7.16 \\
30 & & 8 & 710 & $^3B_{1g}$   & 3 & V & npi & 96.0 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.74 & 2.51 & 2.90 & \multicolumn{1}{r}{2.64} & 2.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.56 & 2.93 & 3.03 & 2.86 & 2.71 & 2.42 & 2.63 & 2.53 \\
31 & & 8 & 710 & $^3A_u$ & 3 & V & npi & 95.6 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.91 & 2.68 & 3.05 & \multicolumn{1}{r}{2.81} & 2.94 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.71 & 3.06 & 3.19 & 3.02 & 2.83 & 2.55 & 2.85 & 2.70 \\
32 & & 8 & 710 & $^3B_{1u}$   & 3 & V & ppi & 97.7 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.47 & 3.30 & 3.39 & \multicolumn{1}{r}{2.88} & 3.09 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.14 & 3.37 & 3.39 & 3.36 & 3.22 & 3.26 & 2.84 & 3.05 \\
33 & & 8 & 710 & $^3B_{3g}$   & 3 & V & ppi & 97.9 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.72 & 3.55 & 3.66 & \multicolumn{1}{r}{3.24} & 3.46 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.44 & 3.74 & 3.73 & 3.68 & 3.60 & 3.57 & 3.12 & 3.35 \\
34 & Cyclopentadienone & 6 & 56 & $^1A_2$ & 1 & V & npi & 88.5 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.96 & 2.86 & 3.15 & \multicolumn{1}{r}{2.92} & 3.12 & 2.99 & 2.99 & 2.94 & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2.86 \\
35 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 91.2 & \multicolumn{1}{r}{0.004} & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.74 & 3.58 & 3.87 & \multicolumn{1}{r}{3.55} & 3.77 & 3.60 & 3.59 & 3.54 & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3.46 \\
36 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 3.1 & \multicolumn{1}{r}{0.000} & 5.02 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.12 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.37 & \multicolumn{1}{l}{} \\
37 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 49.9 & \multicolumn{1}{r}{0.131} & 6.00 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 7.10 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.59 & \multicolumn{1}{l}{} \\
38 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 73.6 & \multicolumn{1}{r}{0.090} & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.58 & 6.50 & 6.72 & & 6.68 & 6.40 & 6.33 & 6.21 & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & #NOM ? \\
39 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.50 & 2.34 & 2.43 & \multicolumn{1}{r}{2.11} & 2.28 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.28 & 2.57 & 2.57 & 2.50 & 2.44 & 2.36 & 1.97 & #NOM ? \\
40 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 96.9 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.52 & 2.80 & \multicolumn{1}{r}{2.57} & 2.75 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.64 & 2.87 & 2.99 & 2.83 & 2.66 & 2.39 & 2.67 & #NOM ? \\
41 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.2 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.42 & 4.31 & 4.31 & \multicolumn{1}{r}{3.95} & 4.13 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.19 & 4.28 & 4.31 & 4.31 & 4.16 & 4.27 & 3.89 & #NOM ? \\
42 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.05 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.30 & \multicolumn{1}{l}{} \\
43 & Cyclopentadienethione & 6 & 56 & $^1A_2$ & 1 & V & npi & 87.2 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.71 & 1.75 & 1.68 & \multicolumn{1}{r}{1.69} & 1.84 & 1.73 & 1.75 & 1.71 & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & #NOM ? \\
44 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 85.3 & \multicolumn{1}{r}{0.000} & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.90 & 2.75 & 3.03 & \multicolumn{1}{r}{2.76} & 2.92 & 2.71 & 2.69 & 2.62 & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & #NOM ? \\
45 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 1.1 & \multicolumn{1}{r}{0.000} & 3.16 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.34 & \multicolumn{1}{l}{} \\
46 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 89.2 & \multicolumn{1}{r}{0.378} & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 5.01 & 5.02 & & 5.11 & 4.96 & 4.99 & 4.94 & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & #NOM ? \\
47 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 51.7 & \multicolumn{1}{r}{0.003} & 5.43 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.89 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.19 & \multicolumn{1}{l}{} \\
48 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 97.0 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.43 & 1.41 & 1.38 & \multicolumn{1}{r}{1.47} & 1.47 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.47 & 1.62 & 1.71 & 1.61 & 1.47 & 1.31 & 1.32 & #NOM ? \\
49 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.1 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.15 & 1.97 & 2.07 & \multicolumn{1}{r}{1.78} & 1.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.88 & 2.22 & 2.22 & 2.14 & 2.08 & 1.99 & 1.52 & #NOM ? \\
50 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.1 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.60 & 2.54 & \multicolumn{1}{r}{2.26} & 2.26 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.52 & 2.60 & 2.63 & 2.62 & 2.48 & 2.55 & 2.18 & #NOM ? \\
51 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.39 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.35 & \multicolumn{1}{l}{} \\
52 & Hexatriene & 6 & 56 & $^1B_u$   & 1 & V & ppi & 92.2 & \multicolumn{1}{r}{1.115} & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.31 & 5.21 & 5.41 & & 5.47 & 5.33 & 5.36 & 5.34 & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5.14 \\
53 & & 6 & 56 & $^1A_g$ & 1 & V & ppi & 65.3 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.77 & 6.46 & 6.65 & & 6.57 & 6.14 & 5.91 & 5.75 & 6.84 & 6.82 & 6.70 & 6.68 & 6.53 & 4.66 & 5.60 \\
54 & & 6 & 56 & $^1A_u$   & 1 & R & p3s & 93.6 & \multicolumn{1}{r}{0.009} & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.70 & 5.95 & \multicolumn{1}{r}{5.90} & 5.85 & 5.79 & 5.80 & 5.78 & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5.66 \\
55 & & 6 & 56 & $^1B_g$ & 1 & R & p3p & 93.5 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.94 & 5.84 & 6.09 & \multicolumn{1}{r}{6.01} & 6.00 & 5.93 & 5.94 & 5.86 & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5.81 \\
56 & & 6 & 56 & $^1B_u$   & 3 & V & ppi & 97.9 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.98 & 2.84 & 2.83 & \multicolumn{1}{r}{2.53} & 2.68 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.73 & 2.98 & 2.98 & 2.93 & 2.86 & 2.85 & 2.44 & 2.65 \\
57 & & 6 & 56 & $^1A_g$ & 3 & V & ppi & 98.3 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.53 & 4.46 & 4.36 & \multicolumn{1}{r}{4.26} & 4.32 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.36 & 4.43 & 4.43 & 4.44 & 4.32 & 4.45 & 4.07 & 4.26 \\
58 & Maleimide & 7 & 710 & $^1B_1$   & 1 & V & npi & 87.6 & \multicolumn{1}{r}{0.000} & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.86 & 3.70 & 4.15 & \multicolumn{1}{r}{3.86} & 4.07 & 3.89 & 3.87 & 3.78 & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & #NOM ? \\
59 & & 7 & 710 & $^1A_2$ & 1 & V & npi & 85.9 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.52 & 4.87 & \multicolumn{1}{r}{4.59} & 4.82 & 4.64 & 4.60 & 4.51 & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & #NOM ? \\
60 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 88.2 & \multicolumn{1}{r}{0.025} & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.39 & 4.87 & 5.32 & \multicolumn{1}{r}{4.85} & 5.16 & 4.94 & 4.95 & 4.86 & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & #NOM ? \\
61 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 89.1 & \multicolumn{1}{r}{0.373} & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 6.22 & 6.53 & & 6.48 & 6.25 & 6.26 & 6.18 & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & #NOM ? \\
62 & & 7 & 710 & $^1B_2$   & 1 & R & n3s & 89.1 & \multicolumn{1}{r}{0.034} & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.65 & 6.71 & 7.58 & & 7.46 & 7.28 & 7.31 & 7.19 & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & #NOM ? \\
63 & & 7 & 710 & $^3B_1$   & 3 & V & npi & 96.3 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.67 & 3.45 & 3.87 & \multicolumn{1}{r}{3.53} & 3.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.56 & 3.85 & 3.99 & 3.81 & 3.61 & 3.31 & 3.46 & #NOM ? \\
64 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 98.4 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.98 & 3.85 & 3.88 & \multicolumn{1}{r}{3.40} & 3.71 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.73 & 3.92 & 3.93 & 3.90 & 3.80 & 3.85 & 3.79 & #NOM ? \\
65 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 96.9 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.67 & 4.32 & 4.58 & & 4.35 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.25 & 4.59 & 4.67 & 4.55 & 4.38 & 4.23 & 4.20 & #NOM ? \\
66 & & 7 & 710 & $^3A_2$ & 3 & V & npi & 96.1 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.44 & 4.27 & 4.58 & \multicolumn{1}{r}{4.26} & 4.51 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.31 & 4.55 & 4.71 & 4.57 & 4.32 & 4.08 & 4.50 & #NOM ? \\
67 & Naphthalene & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 85.8 & & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.49 & 4.45 & 4.82 & & 4.45 & 4.39 & 4.34 & 4.30 & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & #NOM ? \\
68 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.3 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.15 & 4.82 & 5.30 & & 5.05 & 4.94 & 4.92 & 4.87 & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & #NOM ? \\
69 & & 10 & 710 & $^1A_u$ & 1 & R & p3s & 92.7 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.67 & 5.56 & 5.98 & & 5.70 & 5.67 & 5.66 & 5.63 & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & #NOM ? \\
70 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 84.7 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.19 & 5.87 & 6.38 & & 6.11 & 5.98 & 5.93 & 5.83 & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & #NOM ? \\
71 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.32 & 6.12 & 6.50 & & 6.17 & 6.05 & 6.01 & 5.94 & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & #NOM ? \\
72 & & 10 & 710 & $^1B_{3g}$   & 1 & R & p3p & \multicolumn{1}{l}{} & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.07 & 5.97 & 6.41 & & 6.14 & 6.08 & 6.06 & 6.04 & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & #NOM ? \\
73 & & 10 & 710 & $^1B_{2g}$   & 1 & R & p3p & 92.5 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.04 & 5.94 & 6.38 & & 6.10 & 6.11 & 6.09 & 6.07 & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & #NOM ? \\
74 & & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 90.6 & & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.30 & 6.08 & 6.65 & & 6.36 & 6.19 & 6.22 & 6.15 & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & #NOM ? \\
75 & & 10 & 710 & $^1B_{1u}$   & 1 & R & p3s & 91.9 & & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.37 & 6.35 & 6.32 & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & #NOM ? \\
76 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.2 & & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.30 & 6.40 & 6.90 & & 6.60 & 6.44 & 6.46 & 6.39 & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & #NOM ? \\
77 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 87.5 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.06 & 6.50 & 7.05 & & 6.78 & 6.54 & 6.54 & 6.46 & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & #NOM ? \\
78 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 71.5 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.35 & 7.16 & 7.27 & & 7.41 & 7.30 & 7.09 & 6.87 & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} \\
79 & & 10 & 710 & $^1B_{2u}$   & 3 & V & ppi & 97.7 & & 3.17 & CC3/AVTZ & N & & 3.54 & 3.32 & 3.47 & & 3.07 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.17 & 3.36 & 3.37 & 3.35 & 3.22 & 3.32 & 2.92 & #NOM ? \\
80 & & 10 & 710 & $^1B_{3u}$   & 3 & V & ppi & 96.6 & & 4.16 & CC3/AVTZ & N & & 4.45 & 4.34 & 4.48 & & 4.24 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.16 & 4.30 & 4.31 & 4.32 & 4.13 & 4.32 & 3.90 & #NOM ? \\
81 & & 10 & 710 & $^1B_{1g}$   & 3 & V & ppi & 97.8 & & 4.48 & CC3/AVTZ & N & & 4.75 & 4.64 & 4.73 & & 4.44 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.48 & 4.60 & 4.60 & 4.62 & 4.47 & 4.63 & 4.23 & #NOM ? \\
82 & & 10 & 710 & $^1B_{2u}$   & 3 & V & ppi & 96.8 & & 4.64 & CC3/AVTZ & N & & 4.88 & 4.86 & 5.08 & & 4.67 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.64 & 4.79 & 4.80 & 4.82 & 4.62 & 4.84 & 4.39 & #NOM ? \\
83 & & 10 & 710 & $^1B_{3u}$   & 3 & V & ppi & 97.5 & & 4.95 & CC3/AVTZ & N & & 5.08 & 4.98 & 5.22 & & 4.94 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.95 & 5.12 & 5.15 & 5.09 & 4.95 & 4.96 & 4.68 & #NOM ? \\
84 & & 10 & 710 & $^1A_g$ & 3 & V & ppi & 97.3 & & 5.49 & CC3/AVTZ & N & & 5.79 & 5.71 & 5.78 & & 5.53 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.49 & 5.57 & 5.57 & 5.62 & 5.42 & 5.69 & 5.23 & #NOM ? \\
85 & & 10 & 710 & $^1B_{1g}$   & 3 & V & ppi & 95.6 & & 6.17 & CC3/AVTZ & N & & 6.58 & 6.12 & 6.69 & & 6.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.17 & 6.45 & 6.44 & 6.33 & 6.27 & 6.15 & 6.15 & #NOM ? \\
86 & & 10 & 710 & $^1A_g$ & 3 & V & ppi & 95.2 & & 6.39 & CC3/AVTZ & N & & 6.66 & 6.57 & 6.83 & & 6.56 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.39 & 6.69 & 6.69 & 6.65 & 6.53 & 6.57 & 6.16 & #NOM ? \\
87 & Nitroxyl & 2 & 13 & $^1A^{\prime\prime}$   & 1 & V & npi & 93.2 & \multicolumn{1}{r}{0.000} & 1.74 & exFCI/AVTZ & Y & & 1.80 & 1.74 & 1.74 & \multicolumn{1}{r}{1.56} & 1.76 & 1.74 & 1.75 & 1.75 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1.59 \\
88 & & 2 & 13 & $^1A^\prime$   & 1 & V & dou & 0.3 & \multicolumn{1}{r}{0.000} & 4.33 & exFCI/AVTZ & Y & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.51 & 5.26 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.55 & \multicolumn{1}{l}{} \\
89 & & 2 & 13 & $^1A^\prime$   & 1 & R & non-d & 92.4 & \multicolumn{1}{r}{0.038} & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.81 & 5.72 & 6.33 & \multicolumn{1}{r}{6.26} & 6.30 & 6.25 & 6.29 & 6.26 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & #NOM ? \\
90 & & 2 & 13 & $^3A^{\prime\prime}$   & 3 & V & npi & 99.2 & & 0.88 & exFCI/AVTZ & Y & & 0.91 & 0.84 & 0.84 & \multicolumn{1}{r}{0.75} & 0.85 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & #NOM ? \\
91 & & 2 & 13 & $^3A^\prime$   & 3 & V & ppi & 98.5 & & 5.61 & exFCI/AVTZ & Y & & 5.72 & 5.44 & 5.73 & \multicolumn{1}{r}{5.25} & 5.49 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.59 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & #NOM ? \\
92 & Streptocyanine-C3 & 5 & 56 & $^1B_2$   & 1 & V & ppi & 87.2 & \multicolumn{1}{r}{0.755} & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.92 & 4.93 & \multicolumn{1}{r}{4.41} & 4.94 & 4.82 & 4.85 & 4.82 & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & #NOM ? \\
93 & & 5 & 56 & $^3B_2$   & 3 & V & ppi & 98.0 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.62 & 3.57 & 3.52 & \multicolumn{1}{r}{3.31} & 3.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.44 & 3.66 & 3.70 & 3.66 & 3.50 & 3.51 & 3.23 & #NOM ? \\
94 & Streptocyanine-C5 & 7 & 710 & $^1B_2$   & 1 & V & ppi & 85.8 & \multicolumn{1}{r}{1.182} & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.77 & 3.86 & & 3.79 & 3.68 & 3.69 & 3.66 & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & #NOM ? \\
95 & & 7 & 710 & $^3B_2$   & 3 & V & ppi & 97.7 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.68 & 2.60 & 2.65 & \multicolumn{1}{r}{2.32} & 2.45 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.48 & 2.73 & 2.76 & 2.71 & 2.56 & 2.54 & 2.25 & #NOM ? \\
96 & Thioacrolein & 4 & 4 & $^1A^{\prime\prime}$   & 1 & V & npi & 86.4 & \multicolumn{1}{r}{0.000} & 2.11 & CCSDT/AVTZ & Y & & 2.22 & 2.28 & 2.04 & \multicolumn{1}{r}{2.14} & 2.26 & 2.16 & 2.17 & 2.14 & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & #NOM ? \\
97 & & 4 & 4 & $^3A^{\prime\prime}$   & 3 & V & npi & 96.9 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.96 & 1.96 & 1.78 & \multicolumn{1}{r}{1.90} & 1.98 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.93 & 2.06 & 2.17 & 2.10 & 1.92 & 1.85 & 1.77 & #NOM ? \\
\end{tabular}

16
static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat
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@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.05 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.48 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.07 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ true

16
static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat
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@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.15 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.62 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.05 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ true

16
static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat
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@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.16 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.33 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ true

16
static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.00 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.83 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true

16
static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat
View File

@ -8,14 +8,14 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.21 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.61 _ _ false

16
static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.62 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.58 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.75 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.83 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.57 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.91 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.72 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.64 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.98 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ true

16
static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -8,14 +8,14 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.06 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false

16
static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.41 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.33 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.68 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ true

16
static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.61 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.90 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.11 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ true

16
static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.31 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.14 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.12 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ true

16
static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.72 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ true
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.20 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.42 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.55 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.26 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false

16
static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.98 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ true
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.16 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.53 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.70 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ false

16
static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.29 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ true
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.12 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.63 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.85 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.84 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 _ _ false

16
static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.98 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.76 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ true
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.24 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.51 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.68 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false

16
static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat
View File

@ -8,17 +8,17 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.03 85.3 _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 84.1 _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.79 85.3 _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.94 84.1 _ false
1 1 A_g 1 1 A_g (\mathrm{V};double) 6.02 0.0 _ true
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 76.2 _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.94 76.2 _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 74.8 _ true
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.34 83.5 _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 86.6 _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.0 _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 95.6 _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.7 _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.9 _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.20 86.6 _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.56 96.0 _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.71 95.6 _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 97.7 _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 97.9 _ false

8
static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat
View File

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.89 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};double) 6.85 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.18 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ true
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.48 _ _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.31 _ _ false

16
static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.40 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ true
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.83 _ _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.50 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.32 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.72 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.05 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false

8
static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.94 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.10 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.65 _ _ true
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.32 _ _ false

16
static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.31 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.17 _ _ true
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.59 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.78 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.94 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.09 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false

16
static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.02 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.18 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.60 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.78 _ _ true
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.23 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.74 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.72 _ _ false

16
static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.15 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.20 _ _ true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.46 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.86 _ _ true
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.77 _ _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.62 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.02 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ false

16
static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.95 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.06 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ true
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.50 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.83 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.60 _ _ false

16
static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat → static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.19 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.31 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.69 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.64 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ true
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.92 _ _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.74 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.06 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.74 _ _ false

16
static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.48 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.77 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.72 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ true
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.59 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.47 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.81 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.19 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 _ _ false

12
static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.92 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.08 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ true
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.64 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.24 _ _ false

12
static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.08 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.62 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.81 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.31 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.99 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.55 _ _ false

12
static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.14 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.42 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.56 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.21 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};double) 2.34 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.42 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};double) 4.19 _ _ true
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.32 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.52 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.18 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};double) 2.35 _ _ true

12
static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.05 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.75 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.41 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.97 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.60 _ _ false

12
static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.01 87.2 _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 85.3 0.000 false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.71 87.2 _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.62 85.3 0.000 false
1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.40 1.1 0.000 true
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 89.2 0.378 false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 89.2 0.378 false
1 1 A_1 3 1 A_1 (\mathrm{V};double) 5.89 51.7 0.003 true
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 97.0 _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 97.1 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 98.1 _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 97.0 _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.88 97.1 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 98.1 _ false
1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.39 4.2 _ true

6
static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat
View File

@ -8,6 +8,6 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.05 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.69 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false

12
static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.02 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.03 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.38 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.07 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.54 _ _ false

6
static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -8,6 +8,6 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.03 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.71 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false

12
static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.14 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.84 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.78 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.26 _ _ false

12
static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.01 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.71 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.90 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.43 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.15 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.67 _ _ false

12
static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.19 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.89 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.61 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.14 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.62 _ _ false

12
static/data/abs/cyclopentadienethione_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.02 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.93 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.08 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.48 _ _ false

12
static/data/abs/cyclopentadienethione_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat → static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.15 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.85 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.11 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.62 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.22 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.60 _ _ false

12
static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.26 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.46 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.09 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.71 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.22 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.63 _ _ false

10
static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.01 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.76 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.78 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.26 _ _ false

10
static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.23 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ true
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.36 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.39 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false

4
static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.08 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false

10
static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.07 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.01 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.28 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.37 _ _ true
1 1 A_1 2 1 A_1 (\mathrm{V};double) 4.59 _ _ true
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.32 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.97 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.67 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.30 _ _ true

10
static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.08 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.34 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.52 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false

10
static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.00 88.5 _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 91.2 0.004 false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.94 88.5 _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 91.2 0.004 false
1 1 A_1 1 1 B_1 (\mathrm{V};double) 6.12 3.1 0.000 true
1 1 A_1 2 1 A_1 (\mathrm{V};double) 7.10 49.9 0.131 true
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 73.6 0.090 true
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 98.0 _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 96.9 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 98.2 _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 98.0 _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.64 96.9 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 98.2 _ false
1 1 A_1 1 3 B_1 (\mathrm{V};double) 6.05 10.0 _ true

4
static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat
View File

@ -8,6 +8,6 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.05 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.99 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ true

10
static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.21 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.15 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.87 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ true
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.43 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.80 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false

4
static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -8,6 +8,6 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.05 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.99 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.60 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ true

10
static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.18 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ true
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.75 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false

10
static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.02 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.96 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.74 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ true
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.23 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.50 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.67 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.42 _ _ false

10
static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.20 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.23 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.81 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ true
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.50 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.83 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false

10
static/data/abs/cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.03 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.76 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ true
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.66 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false

10
static/data/abs/cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat → static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.20 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ true
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.57 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.87 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false

10
static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.33 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.27 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 _ _ true
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.57 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.99 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false

10
static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.02 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.92 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.11 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.57 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.95 _ _ false

10
static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.21 _ _ false
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.77 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.91 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false

10
static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.23 _ _ false
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.13 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.66 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false

10
static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.25 _ _ false
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.24 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.24 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.55 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ false

10
static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.16 _ _ false
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.84 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.84 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false

10
static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.03 92.2 1.115 false
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 92.2 1.115 false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 65.3 _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 93.6 0.009 false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.08 93.5 _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 97.9 _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 98.3 _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.78 93.6 0.009 false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.86 93.5 _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false

6
static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.01 _ _ false
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.80 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false

10
static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.04 _ _ false
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false

6
static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.04 _ _ false
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.79 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false

10
static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.10 _ _ false
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.85 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.68 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false

10
static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.06 _ _ false
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.31 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.80 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false

10
static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.00 _ _ false
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.88 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.05 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.93 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false

10
static/data/abs/hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.14 _ _ false
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.86 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false

10
static/data/abs/hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat → static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.03 _ _ false
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.24 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.26 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false

10
static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.08 _ _ false
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.19 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.22 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false

8
static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.07 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.90 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.01 _ _ false
1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.53 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false

18
static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.26 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.49 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.31 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.08 _ _ false

18
static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.27 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.60 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.07 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.80 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.50 _ _ false

18
static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.10 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.49 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false
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{V};\pi \rightarrow \pi^\star) 4.87 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false

18
static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.02 87.6 0.000 false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 85.9 _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 88.2 0.025 false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 89.1 0.373 false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.01 89.1 0.034 false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.01 96.3 _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 98.4 _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 96.9 _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 96.1 _ false
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.78 87.6 0.000 false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.51 85.9 _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 88.2 0.025 false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.18 89.1 0.373 false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 89.1 0.034 false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.56 96.3 _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.4 _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 96.9 _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.31 96.1 _ false

10
static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.07 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.11 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.87 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.60 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.31 _ _ false

18
static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.35 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.32 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.38 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.58 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.87 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false

10
static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.09 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.08 _ _ false
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) 4.64 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.25 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.28 _ _ false

18
static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.27 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.26 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.07 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.46 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.51 _ _ false

18
static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.06 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.50 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.47 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.55 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.66 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.65 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.67 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false

18
static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.23 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.03 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.31 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.43 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.17 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.57 _ _ false

18
static/data/abs/maleimide_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.02 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.01 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false
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{V};\pi \rightarrow \pi^\star) 4.95 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.18 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.61 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false

18
static/data/abs/maleimide_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat → static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.24 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.31 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.19 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.39 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false

18
static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.39 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.31 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.21 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.39 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.92 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.41 _ _ 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) 3.93 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ false

12
static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.06 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.40 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.26 _ _ false

20
static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat
View File

@ -8,18 +8,18 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.62 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ true

18
static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat
View File

@ -8,17 +8,17 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.49 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5.92 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.19 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ true

20
static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat
View File

@ -8,18 +8,18 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.56 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true

20
static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 85.8 _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.3 _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 92.7 _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 84.7 _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.02 92.5 _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 85.8 _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 90.3 _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.63 92.7 _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 84.7 _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.07 92.5 _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.01 91.9 _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.2 _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 87.5 _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 71.5 _ false
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.32 91.9 _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 90.2 _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 87.5 _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true
@ -27,4 +27,4 @@
1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false

20
static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat
View File

@ -8,15 +8,15 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.66 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.06 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.35 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false

20
static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -8,18 +8,18 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.55 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.33 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.30 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.34 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.29 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.39 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.57 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.72 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true

20
static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -8,15 +8,15 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.67 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.08 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.37 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false

20
static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat
View File

@ -8,18 +8,18 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.07 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.14 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.41 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ true

20
static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat
View File

@ -8,18 +8,18 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.67 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.58 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.42 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.35 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true

20
static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -8,18 +8,18 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.69 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.08 _ _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.39 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.34 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true

20
static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -8,18 +8,18 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.69 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.31 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ true

20
static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat → static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -8,18 +8,18 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.22 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.23 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.31 _ _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.47 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.44 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true

20
static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -8,18 +8,18 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.75 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.18 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.15 _ _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.37 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.49 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false
1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ true
1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ true
1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true

8
static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.06 _ _ false
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.54 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 5.73 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.78 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false

2
static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.15 _ _ false
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false

8
static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 0.24 _ _ false
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.50 _ _ false
1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 2.55 _ _ false
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.42 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.59 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false

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