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Merge branch 'master' into ADC

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Mickaël Véril 2020-09-15 09:53:53 +02:00
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7
README.md
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@ -34,5 +34,10 @@ A python script to generate data from custom LaTeX input file see [examples](ex
#### metarecover #### metarecover
the `metarecover` bash script is used to regenerate the metadata from the previous git history state. The `metarecover` bash script is used to regenerate the metadata from the previous git history state.
So you can remove a data file to regenerate it from a LaTeX input file with `datafileBuilder` and recover the metadata from the previous version using `metarecover`. So you can remove a data file to regenerate it from a LaTeX input file with `datafileBuilder` and recover the metadata from the previous version using `metarecover`.
### ADC25generator
The `ADC25generator` is used to build `ADC(2.5)` data files from `ADC(2)` and `ADC(3)` data files

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docs/examples/fromXLSToLaTeX.tex
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\end{dfbOptions} \end{dfbOptions}
\begin{tabular} \begin{tabular}
& Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE & Method & Safe ? & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\ & Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [TBE] & $f$ [TBE] & TBE & Method & Safe ? & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\
1 & Aza-naphthalene & 10 & 710 & $^1B_{3g}$ & 1 & V & npi & 88.5 & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & 3.11 & 3.55 & 3.52 & 3.35 & 3.31 & 3.05 & 3.24 & 3,15 \\ 1 & Aza-naphthalene & 10 & 710 & $^1B_{3g}$ & 1 & V & npi & 88.5 & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & 3.11 & 3.55 & 3.52 & 3.35 & 3.31 & 3.05 & 3.24 & 3.15 \\
2 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 86.5 & 0.190 & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & 4.28 & 4.33 & 4.32 & 4.34 & 4.09 & 4.41 & 4.08 & 4,25 \\ 2 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 86.5 & 0.190 & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & 4.28 & 4.33 & 4.32 & 4.34 & 4.09 & 4.41 & 4.08 & 4.25 \\
3 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 88.5 & n.d. & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & 4.34 & 4.67 & 4.65 & 4.55 & 4.44 & 4.36 & 4.35 & 4,36 \\ 3 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 88.5 & & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & 4.34 & 4.67 & 4.65 & 4.55 & 4.44 & 4.36 & 4.35 & 4.36 \\
4 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & 87.3 & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.44 & 5.13 & & 4.85 & 4.65 & 4.65 & 4.53 & 4.91 & 4.88 & 4.74 & 4.65 & 4.46 & 4.78 & 4,62 \\ 4 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & 87.3 & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.44 & 5.13 & & 4.85 & 4.65 & 4.65 & 4.53 & 4.91 & 4.88 & 4.74 & 4.65 & 4.46 & 4.78 & 4.62 \\
5 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & 84.1 & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.13 & 4.84 & 5.64 & & 5.33 & 5.06 & 5.02 & 4.86 & 5.40 & 5.38 & 5.20 & 5.14 & 4.87 & 5.16 & 5,02 \\ 5 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & 84.1 & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.13 & 4.84 & 5.64 & & 5.33 & 5.06 & 5.02 & 4.86 & 5.40 & 5.38 & 5.20 & 5.14 & 4.87 & 5.16 & 5.02 \\
6 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 82.6 & n.d. & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.40 & 5.40 & 5.13 & 5.93 & 5.87 & 5.59 & 5.64 & 5.11 & 5.75 & 5,43 \\ 6 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 82.6 & & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.40 & 5.40 & 5.13 & 5.93 & 5.87 & 5.59 & 5.64 & 5.11 & 5.75 & 5.43 \\
7 & & 10 & 710 & $^1A_u$ & 1 & V & npi & 83.1 & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.86 & 5.49 & 5.91 & & 5.68 & 5.52 & 5.45 & 5.34 & 5.76 & 5.77 & 5.68 & 5.53 & 5.48 & 5.33 & 5,41 \\ 7 & & 10 & 710 & $^1A_u$ & 1 & V & npi & 83.1 & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.86 & 5.49 & 5.91 & & 5.68 & 5.52 & 5.45 & 5.34 & 5.76 & 5.77 & 5.68 & 5.53 & 5.48 & 5.33 & 5.41 \\
8 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & 88.5 & 0.028 & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.08 & 5.66 & 6.26 & & 5.88 & 5.76 & 5.70 & 5.63 & 5.72 & 5.77 & 5.74 & 5.50 & 5.64 & 5.51 & 5,58 \\ 8 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & 88.5 & 0.028 & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.08 & 5.66 & 6.26 & & 5.88 & 5.76 & 5.70 & 5.63 & 5.72 & 5.77 & 5.74 & 5.50 & 5.64 & 5.51 & 5.58 \\
9 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 85.3 & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.93 & 5.92 & 6.54 & & 6.08 & 5.94 & 5.90 & 5.81 & 5.88 & 5.85 & 5.88 & 5.64 & 5.96 & 5.67 & 5,82 \\ 9 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 85.3 & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.93 & 5.92 & 6.54 & & 6.08 & 5.94 & 5.90 & 5.81 & 5.88 & 5.85 & 5.88 & 5.64 & 5.96 & 5.67 & 5.82 \\
10 & & 10 & 710 & $^1A_u$ & 1 & V & npi & 84.8 & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.90 & 5.83 & 6.64 & & 6.37 & 6.06 & 6.06 & 5.89 & 6.39 & 6.37 & 6.19 & 6.12 & 5.84 & 6.26 & 6,05 \\ 10 & & 10 & 710 & $^1A_u$ & 1 & V & npi & 84.8 & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.90 & 5.83 & 6.64 & & 6.37 & 6.06 & 6.06 & 5.89 & 6.39 & 6.37 & 6.19 & 6.12 & 5.84 & 6.26 & 6.05 \\
11 & & 10 & 710 & $^1A_g$ & 1 & R & n3s & 90.5 & & 6.50 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.11 & 5.96 & 6.98 & & 6.71 & 6.57 & 6.61 & 6.49 & 6.87 & 6.76 & 6.49 & 6.68 & 6.07 & & \\ 11 & & 10 & 710 & $^1A_g$ & 1 & R & n3s & 90.5 & & 6.50 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.11 & 5.96 & 6.98 & & 6.71 & 6.57 & 6.61 & 6.49 & 6.87 & 6.76 & 6.49 & 6.68 & 6.07 & & \\
12 & & 10 & 710 & $^3B_{3g}$   & 3 & V & npi & 96.5 & & 2.82 & CC3/AVTZ & N & & 3.13 & 2.73 & 3.36 & & 3.04 & & & 2.82 & 3.36 & 3.24 & 3.07 & 3.04 & 2.76 & 2.88 & 2,82 \\ 12 & & 10 & 710 & $^3B_{3g}$   & 3 & V & npi & 96.5 & & 2.82 & CC3/AVTZ & N & & 3.13 & 2.73 & 3.36 & & 3.04 & & & 2.82 & 3.36 & 3.24 & 3.07 & 3.04 & 2.76 & 2.88 & 2.82 \\
13 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & 97.2 & & 3.67 & CC3/AVTZ & N & & 3.99 & 3.83 & 4.16 & & 3.70 & & & 3.67 & 3.86 & 3.86 & 3.85 & 3.67 & 3.84 & 3.30 & 3,57 \\ 13 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & 97.2 & & 3.67 & CC3/AVTZ & N & & 3.99 & 3.83 & 4.16 & & 3.70 & & & 3.67 & 3.86 & 3.86 & 3.85 & 3.67 & 3.84 & 3.30 & 3.57 \\
14 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 97.7 & & 3.75 & CC3/AVTZ & N & & 4.19 & 3.98 & 4.15 & & 3.59 & & & 3.75 & 3.96 & 3.97 & 3.97 & 3.80 & 3.97 & 3.44 & 3,71 \\ 14 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 97.7 & & 3.75 & CC3/AVTZ & N & & 4.19 & 3.98 & 4.15 & & 3.59 & & & 3.75 & 3.96 & 3.97 & 3.97 & 3.80 & 3.97 & 3.44 & 3.71 \\
15 & & 10 & 710 & $^3B_{1u}$ & 3 & V & npi & 97.1 & & 3.77 & CC3/AVTZ & N & & 4.03 & 3.79 & 4.15 & & 3.89 & & & 3.77 & 4.12 & 4.11 & 4.00 & 3.92 & 3.79 & 3.71 & 3,75 \\ 15 & & 10 & 710 & $^3B_{1u}$ & 3 & V & npi & 97.1 & & 3.77 & CC3/AVTZ & N & & 4.03 & 3.79 & 4.15 & & 3.89 & & & 3.77 & 4.12 & 4.11 & 4.00 & 3.92 & 3.79 & 3.71 & 3.75 \\
16 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 48.0 & & 4.34 & CC3/AVTZ & N & & 4.58 & 4.33 & 4.80 & & 4.55 & & & 4.34 & 4.71 & 4.71 & 4.59 & 4.49 & 4.34 & 4.42 & 4,38 \\ 16 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 48.0 & & 4.34 & CC3/AVTZ & N & & 4.58 & 4.33 & 4.80 & & 4.55 & & & 4.34 & 4.71 & 4.71 & 4.59 & 4.49 & 4.34 & 4.42 & 4.38 \\
17 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 95.3 & & 4.61 & CC3/AVTZ & N & & 4.80 & 4.48 & 5.29 & & 4.98 & & & 4.61 & 5.10 & 5.08 & 4.88 & 4.85 & 4.52 & 4.96 & 4,74 \\ 17 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 95.3 & & 4.61 & CC3/AVTZ & N & & 4.80 & 4.48 & 5.29 & & 4.98 & & & 4.61 & 5.10 & 5.08 & 4.88 & 4.85 & 4.52 & 4.96 & 4.74 \\
18 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 96.6 & & 4.75 & CC3/AVTZ & N & & 5.06 & 5.00 & 5.29 & & 4.83 & & & 4.75 & 4.93 & 4.94 & 4.96 & 4.75 & 4.98 & 4.44 & 4,71 \\ 18 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 96.6 & & 4.75 & CC3/AVTZ & N & & 5.06 & 5.00 & 5.29 & & 4.83 & & & 4.75 & 4.93 & 4.94 & 4.96 & 4.75 & 4.98 & 4.44 & 4.71 \\
19 & & 10 & 710 & $^3A_u$ & 3 & V & npi & 96.6 & & 4.87 & CC3/AVTZ & N & & 5.20 & 4.94 & 5.22 & & 5.01 & & & 4.87 & 5.21 & 5.22 & 5.13 & 5.02 & 4.93 & 4.82 & 4,88 \\ 19 & & 10 & 710 & $^3A_u$ & 3 & V & npi & 96.6 & & 4.87 & CC3/AVTZ & N & & 5.20 & 4.94 & 5.22 & & 5.01 & & & 4.87 & 5.21 & 5.22 & 5.13 & 5.02 & 4.93 & 4.82 & 4.88 \\
20 & Benzoquinone & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 85.3 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.02 & 2.82 & 3.24 & 2.92 & 3.13 & 2.94 & 2.89 & 2.79 & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2,82 \\ 20 & Benzoquinone & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 85.3 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.02 & 2.82 & 3.24 & 2.92 & 3.13 & 2.94 & 2.89 & 2.79 & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2.82 \\
21 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 84.1 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.18 & 2.98 & 3.40 & 3.08 & 3.30 & 3.10 & 3.04 & 2.94 & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2,98 \\ 21 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 84.1 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.18 & 2.98 & 3.40 & 3.08 & 3.30 & 3.10 & 3.04 & 2.94 & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2.98 \\
22 & & 8 & 710 & $^1A_g$ & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & & & & & & & 6.85 & 6.02 & & & & & & & \\ 22 & & 8 & 710 & $^1A_g$ & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & & & & & & & 6.85 & 6.02 & & & & & & & \\
23 & & 8 & 710 & $^1B_{3g}$   & 1 & V & ppi & 88.6 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.89 & 4.63 & 5.08 & 4.62 & 4.87 & 4.64 & 4.62 & 4.53 & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4,51 \\ 23 & & 8 & 710 & $^1B_{3g}$   & 1 & V & ppi & 88.6 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.89 & 4.63 & 5.08 & 4.62 & 4.87 & 4.64 & 4.62 & 4.53 & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4.51 \\
24 & & 8 & 710 & $^1B_{1u}$   & 1 & V & ppi & 88.4 & 0.471 & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 5.59 & 5.57 & 5.96 & & 5.87 & 5.62 & 5.65 & 5.58 & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5,44 \\ 24 & & 8 & 710 & $^1B_{1u}$   & 1 & V & ppi & 88.4 & 0.471 & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 5.59 & 5.57 & 5.96 & & 5.87 & 5.62 & 5.65 & 5.58 & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5.44 \\
25 & & 8 & 710 & $^1B_{3u}$   & 1 & V & npi & 79.8 & 0.001 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.80 & 5.60 & 6.44 & 6.22 & 6.44 & 6.00 & 5.96 & 5.75 & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5,58 \\ 25 & & 8 & 710 & $^1B_{3u}$   & 1 & V & npi & 79.8 & 0.001 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.80 & 5.60 & 6.44 & 6.22 & 6.44 & 6.00 & 5.96 & 5.75 & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5.58 \\
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 \\ 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 \\ 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 \\ 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 \\ 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 & 2.64 & 2.78 & & & 2.56 & 2.93 & 3.03 & 2.86 & 2.71 & 2.42 & 2.63 & 2,53 \\ 30 & & 8 & 710 & $^3B_{1g}$   & 3 & V & npi & 96.0 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.74 & 2.51 & 2.90 & 2.64 & 2.78 & & & 2.56 & 2.93 & 3.03 & 2.86 & 2.71 & 2.42 & 2.63 & 2.53 \\
31 & & 8 & 710 & $^3A_u$ & 3 & V & npi & 95.6 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.91 & 2.68 & 3.05 & 2.81 & 2.94 & & & 2.71 & 3.06 & 3.19 & 3.02 & 2.83 & 2.55 & 2.85 & 2,70 \\ 31 & & 8 & 710 & $^3A_u$ & 3 & V & npi & 95.6 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.91 & 2.68 & 3.05 & 2.81 & 2.94 & & & 2.71 & 3.06 & 3.19 & 3.02 & 2.83 & 2.55 & 2.85 & 2.70 \\
32 & & 8 & 710 & $^3B_{1u}$   & 3 & V & ppi & 97.7 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.47 & 3.30 & 3.39 & 2.88 & 3.09 & & & 3.14 & 3.37 & 3.39 & 3.36 & 3.22 & 3.26 & 2.84 & 3,05 \\ 32 & & 8 & 710 & $^3B_{1u}$   & 3 & V & ppi & 97.7 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.47 & 3.30 & 3.39 & 2.88 & 3.09 & & & 3.14 & 3.37 & 3.39 & 3.36 & 3.22 & 3.26 & 2.84 & 3.05 \\
33 & & 8 & 710 & $^3B_{3g}$   & 3 & V & ppi & 97.9 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.72 & 3.55 & 3.66 & 3.24 & 3.46 & & & 3.44 & 3.74 & 3.73 & 3.68 & 3.60 & 3.57 & 3.12 & 3,35 \\ 33 & & 8 & 710 & $^3B_{3g}$   & 3 & V & ppi & 97.9 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.72 & 3.55 & 3.66 & 3.24 & 3.46 & & & 3.44 & 3.74 & 3.73 & 3.68 & 3.60 & 3.57 & 3.12 & 3.35 \\
34 & Cyclopentadienone & 6 & 56 & $^1A_2$ & 1 & V & npi & 88.5 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.96 & 2.86 & 3.15 & 2.92 & 3.12 & 2.99 & 2.99 & 2.94 & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2,86 \\ 34 & Cyclopentadienone & 6 & 56 & $^1A_2$ & 1 & V & npi & 88.5 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.96 & 2.86 & 3.15 & 2.92 & 3.12 & 2.99 & 2.99 & 2.94 & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2.86 \\
35 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 91.2 & 0.004 & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.74 & 3.58 & 3.87 & 3.55 & 3.77 & 3.60 & 3.59 & 3.54 & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3,46 \\ 35 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 91.2 & 0.004 & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.74 & 3.58 & 3.87 & 3.55 & 3.77 & 3.60 & 3.59 & 3.54 & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3.46 \\
36 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 3.1 & 0.000 & 5.02 & NEVPT2/AVTZ & N & & & & & & & & & 6.12 & & & & & & 4.37 & \\ 36 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 3.1 & 0.000 & 5.02 & NEVPT2/AVTZ & N & & & & & & & & & 6.12 & & & & & & 4.37 & \\
37 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 49.9 & 0.131 & 6.00 & NEVPT2/AVTZ & N & & & & & & & & & 7.10 & & & & & & 4.59 & \\ 37 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 49.9 & 0.131 & 6.00 & NEVPT2/AVTZ & N & & & & & & & & & 7.10 & & & & & & 4.59 & \\
38 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 73.6 & 0.090 & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.58 & 6.50 & 6.72 & & 6.68 & 6.40 & 6.33 & 6.21 & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & 6,46 \\ 38 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 73.6 & 0.090 & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.58 & 6.50 & 6.72 & & 6.68 & 6.40 & 6.33 & 6.21 & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & 6.64 \\
39 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.50 & 2.34 & 2.43 & 2.11 & 2.28 & & & 2.28 & 2.57 & 2.57 & 2.50 & 2.44 & 2.36 & 1.97 & 2,17 \\ 39 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.50 & 2.34 & 2.43 & 2.11 & 2.28 & & & 2.28 & 2.57 & 2.57 & 2.50 & 2.44 & 2.36 & 1.97 & 2.17 \\
40 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 96.9 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.52 & 2.80 & 2.57 & 2.75 & & & 2.64 & 2.87 & 2.99 & 2.83 & 2.66 & 2.39 & 2.67 & 2,53 \\ 40 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 96.9 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.52 & 2.80 & 2.57 & 2.75 & & & 2.64 & 2.87 & 2.99 & 2.83 & 2.66 & 2.39 & 2.67 & 2.53 \\
41 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.2 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.42 & 4.31 & 4.31 & 3.95 & 4.13 & & & 4.19 & 4.28 & 4.31 & 4.31 & 4.16 & 4.27 & 3.89 & 4,08 \\ 41 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.2 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.42 & 4.31 & 4.31 & 3.95 & 4.13 & & & 4.19 & 4.28 & 4.31 & 4.31 & 4.16 & 4.27 & 3.89 & 4.08 \\
42 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & & & & & & & & 6.05 & & & & & & 4.30 & \\ 42 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & & & & & & & & 6.05 & & & & & & 4.30 & \\
43 & Cyclopentadienethione & 6 & 56 & $^1A_2$ & 1 & V & npi & 87.2 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.71 & 1.75 & 1.68 & 1.69 & 1.84 & 1.73 & 1.75 & 1.71 & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & 1,59 \\ 43 & Cyclopentadienethione & 6 & 56 & $^1A_2$ & 1 & V & npi & 87.2 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.71 & 1.75 & 1.68 & 1.69 & 1.84 & 1.73 & 1.75 & 1.71 & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & 1.59 \\
44 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 85.3 & 0.000 & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.90 & 2.75 & 3.03 & 2.76 & 2.92 & 2.71 & 2.69 & 2.62 & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & 2,51 \\ 44 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 85.3 & 0.000 & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.90 & 2.75 & 3.03 & 2.76 & 2.92 & 2.71 & 2.69 & 2.62 & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & 2.51 \\
45 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 1.1 & 0.000 & 3.16 & NEVPT2/AVTZ & N & & & & & & & & & 4.40 & & & & & & 2.34 & \\ 45 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 1.1 & 0.000 & 3.16 & NEVPT2/AVTZ & N & & & & & & & & & 4.40 & & & & & & 2.34 & \\
46 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 89.2 & 0.378 & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 5.01 & 5.02 & & 5.11 & 4.96 & 4.99 & 4.94 & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & 4,70 \\ 46 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 89.2 & 0.378 & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 5.01 & 5.02 & & 5.11 & 4.96 & 4.99 & 4.94 & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & 4.70 \\
47 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 51.7 & 0.003 & 5.43 & NEVPT2/AVTZ & N & & & & & & & & & 5.89 & & & & & & 4.19 & \\ 47 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 51.7 & 0.003 & 5.43 & NEVPT2/AVTZ & N & & & & & & & & & 5.89 & & & & & & 4.19 & \\
48 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 97.0 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.43 & 1.41 & 1.38 & 1.47 & 1.47 & & & 1.47 & 1.62 & 1.71 & 1.61 & 1.47 & 1.31 & 1.32 & 1,32 \\ 48 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 97.0 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.43 & 1.41 & 1.38 & 1.47 & 1.47 & & & 1.47 & 1.62 & 1.71 & 1.61 & 1.47 & 1.31 & 1.32 & 1.32 \\
49 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.1 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.15 & 1.97 & 2.07 & 1.78 & 1.78 & & & 1.88 & 2.22 & 2.22 & 2.14 & 2.08 & 1.99 & 1.52 & 1,76 \\ 49 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.1 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.15 & 1.97 & 2.07 & 1.78 & 1.78 & & & 1.88 & 2.22 & 2.22 & 2.14 & 2.08 & 1.99 & 1.52 & 1.76 \\
50 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.1 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.60 & 2.54 & 2.26 & 2.26 & & & 2.52 & 2.60 & 2.63 & 2.62 & 2.48 & 2.55 & 2.18 & 2,37 \\ 50 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.1 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.60 & 2.54 & 2.26 & 2.26 & & & 2.52 & 2.60 & 2.63 & 2.62 & 2.48 & 2.55 & 2.18 & 2.37 \\
51 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & & & & & & & & 4.39 & & & & & & 2.35 & \\ 51 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & & & & & & & & 4.39 & & & & & & 2.35 & \\
52 & Diazirine & 3 & 13 & $^1B_1$   & 1 & V & npi & 92.5 & 0.002 & & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N & & 4.28 & 4.2 & 4.28 & 4.03 & 4.18 & 4.12 & 4.12 & 4.11 & 4.33 & 4.33 & 4.28 & 4.14 & 4.21 & 3.82 & 4,02 \\ 52 & Diazirine & 3 & 13 & $^1B_1$   & 1 & V & npi & 92.5 & 0.002 & 4.09 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 4.28 & 4.2 & 4.28 & 4.03 & 4.18 & 4.12 & 4.12 & 4.11 & 4.33 & 4.33 & 4.28 & 4.14 & 4.21 & 3.82 & 4.02 \\
53 & & 3 & 13 & $^1B_2$   & 1 & V & spi & 90.9 & & & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N & & 7.74 & 7.45 & 7.52 & 7.01 & 7.39 & 7.33 & 7.32 & 7.31 & 7.58 & 7.56 & 7.52 & 7.39 & 7.47 & 7.00 & 7,24 \\ 53 & & 3 & 13 & $^1B_2$   & 1 & V & spi & 90.9 & & & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N & & 7.74 & 7.45 & 7.52 & 7.01 & 7.39 & 7.33 & 7.32 & 7.31 & 7.58 & 7.56 & 7.52 & 7.39 & 7.47 & 7.00 & 7.24 \\
54 & & 3 & 13 & $^1A_2$  & 1 & R & n3s & 93.5 & 0.000 & & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N & & 7.94 & 7.26 & 7.67 & 7.48 & 7.55 & 7.47 & 7.46 & 7.45 & 7.72 & 7.63 & 7.51 & 7.58 & 7.33 & 7.34 & 7,34 \\ 54 & & 3 & 13 & $^1A_2$  & 1 & R & n3s & 93.5 & 0.000 & 7.44 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.94 & 7.26 & 7.67 & 7.48 & 7.55 & 7.47 & 7.46 & 7.45 & 7.72 & 7.63 & 7.51 & 7.58 & 7.33 & 7.34 & 7.34 \\
55 & & 3 & 13 & $^1A_1$  & 1 & R & n3p & 93.8 & 0.132 & 8.03 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.91 & 7.81 & 8.22 & 8.06 & 8.11 & 8.05 & 8.05 & 8.04 & 8.22 & 8.14 & 8.03 & 8.07 & 7.87 & 7.97 & 7,92 \\ 55 & & 3 & 13 & $^1A_1$  & 1 & R & n3p & 93.8 & 0.132 & 8.03 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.91 & 7.81 & 8.22 & 8.06 & 8.11 & 8.05 & 8.05 & 8.04 & 8.22 & 8.14 & 8.03 & 8.07 & 7.87 & 7.97 & 7.92 \\
56 & & 3 & 13 & $^3B_1$  & 3 & V & npi & 98.2 & & 3.49 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 3.63 & 3.55 & 3.61 & 3.46 & 3.53 & & & 3.51 & 3.76 & 3.77 & 3.70 & 3.60 & 3.55 & 3.20 & 3,38 \\ 56 & & 3 & 13 & $^3B_1$  & 3 & V & npi & 98.2 & & 3.49 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 3.63 & 3.55 & 3.61 & 3.46 & 3.53 & & & 3.51 & 3.76 & 3.77 & 3.70 & 3.60 & 3.55 & 3.20 & 3.38 \\
57 & & 3 & 13 & $^3B_2$  & 3 & V & ppi & 98.8 & & 5.06 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.55 & 5.33 & 5.29 & 4.78 & 5.03 & & & 5.05 & 5.25 & 5.25 & 5.29 & 5.14 & 5.32 & 4.65 & 4,99 \\ 57 & & 3 & 13 & $^3B_2$  & 3 & V & ppi & 98.8 & & 5.06 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.55 & 5.33 & 5.29 & 4.78 & 5.03 & & & 5.05 & 5.25 & 5.25 & 5.29 & 5.14 & 5.32 & 4.65 & 4.99 \\
58 & & 3 & 13 & $^3A_2$  & 3 & V & npi & 98.3 & & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.44 & 6.28 & 6.28 & 5.89 & 6.17 & & & 6.13 & 6.52 & 6.52 & 6.44 & 6.37 & 6.27 & 5.80 & 6,04 \\ 58 & & 3 & 13 & $^3A_2$  & 3 & V & npi & 98.3 & & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.44 & 6.28 & 6.28 & 5.89 & 6.17 & & & 6.13 & 6.52 & 6.52 & 6.44 & 6.37 & 6.27 & 5.80 & 6.04 \\
59 & & 3 & 13 & $^3A_1$  & 3 & R & n3p & 98.4 & & & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & N & & 6.97 & 6.75 & 6.96 & 6.7 & 6.81 & & & 6.83 & 6.99 & 6.95 & 6.89 & 6.85 & 6.77 & 6.68 & 6,73 \\ 59 & & 3 & 13 & $^3A_1$  & 3 & R & n3p & 98.4 & & & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & N & & 6.97 & 6.75 & 6.96 & 6.7 & 6.81 & & & 6.83 & 6.99 & 6.95 & 6.89 & 6.85 & 6.77 & 6.68 & 6.73 \\
60 & Hexatriene & 6 & 56 & $^1B_u$   & 1 & V & ppi & 92.2 & 1.115 & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.31 & 5.21 & 5.41 & & 5.47 & 5.33 & 5.36 & 5.34 & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5,14 \\ 60 & Hexatriene & 6 & 56 & $^1B_u$   & 1 & V & ppi & 92.2 & 1.115 & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.31 & 5.21 & 5.41 & & 5.47 & 5.33 & 5.36 & 5.34 & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5.14 \\
61 & & 6 & 56 & $^1A_g$ & 1 & V & ppi & 65.3 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.77 & 6.46 & 6.65 & & 6.57 & 6.14 & 5.91 & 5.75 & 6.84 & 6.82 & 6.70 & 6.68 & 6.53 & 4.66 & 5,60 \\ 61 & & 6 & 56 & $^1A_g$ & 1 & V & ppi & 65.3 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.77 & 6.46 & 6.65 & & 6.57 & 6.14 & 5.91 & 5.75 & 6.84 & 6.82 & 6.70 & 6.68 & 6.53 & 4.66 & 5.60 \\
62 & & 6 & 56 & $^1A_u$   & 1 & R & p3s & 93.6 & 0.009 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.70 & 5.95 & 5.90 & 5.85 & 5.79 & 5.80 & 5.78 & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5,66 \\ 62 & & 6 & 56 & $^1A_u$   & 1 & R & p3s & 93.6 & 0.009 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.70 & 5.95 & 5.90 & 5.85 & 5.79 & 5.80 & 5.78 & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5.66 \\
63 & & 6 & 56 & $^1B_g$ & 1 & R & p3p & 93.5 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.94 & 5.84 & 6.09 & 6.01 & 6.00 & 5.93 & 5.94 & 5.86 & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5,81 \\ 63 & & 6 & 56 & $^1B_g$ & 1 & R & p3p & 93.5 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.94 & 5.84 & 6.09 & 6.01 & 6.00 & 5.93 & 5.94 & 5.86 & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5.81 \\
64 & & 6 & 56 & $^3B_u$   & 3 & V & ppi & 97.9 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.98 & 2.84 & 2.83 & 2.53 & 2.68 & & & 2.73 & 2.98 & 2.98 & 2.93 & 2.86 & 2.85 & 2.44 & 2,65 \\ 64 & & 6 & 56 & $^3B_u$   & 3 & V & ppi & 97.9 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.98 & 2.84 & 2.83 & 2.53 & 2.68 & & & 2.73 & 2.98 & 2.98 & 2.93 & 2.86 & 2.85 & 2.44 & 2.65 \\
65 & & 6 & 56 & $^3A_g$ & 3 & V & ppi & 98.3 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.53 & 4.46 & 4.36 & 4.26 & 4.32 & & & 4.36 & 4.43 & 4.43 & 4.44 & 4.32 & 4.45 & 4.07 & 4,26 \\ 65 & & 6 & 56 & $^3A_g$ & 3 & V & ppi & 98.3 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.53 & 4.46 & 4.36 & 4.26 & 4.32 & & & 4.36 & 4.43 & 4.43 & 4.44 & 4.32 & 4.45 & 4.07 & 4.26 \\
66 & Maleimide & 7 & 710 & $^1B_1$   & 1 & V & npi & 87.6 & 0.000 & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.86 & 3.70 & 4.15 & 3.86 & 4.07 & 3.89 & 3.87 & 3.78 & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & 3,81 \\ 66 & Maleimide & 7 & 710 & $^1B_1$   & 1 & V & npi & 87.6 & 0.000 & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.86 & 3.70 & 4.15 & 3.86 & 4.07 & 3.89 & 3.87 & 3.78 & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & 3.81 \\
67 & & 7 & 710 & $^1A_2$ & 1 & V & npi & 85.9 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.52 & 4.87 & 4.59 & 4.82 & 4.64 & 4.60 & 4.51 & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & 4,55 \\ 67 & & 7 & 710 & $^1A_2$ & 1 & V & npi & 85.9 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.52 & 4.87 & 4.59 & 4.82 & 4.64 & 4.60 & 4.51 & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & 4.55 \\
68 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 88.2 & 0.025 & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.39 & 4.87 & 5.32 & 4.85 & 5.16 & 4.94 & 4.95 & 4.86 & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & 4,85 \\ 68 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 88.2 & 0.025 & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.39 & 4.87 & 5.32 & 4.85 & 5.16 & 4.94 & 4.95 & 4.86 & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & 4.85 \\
69 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 89.1 & 0.373 & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 6.22 & 6.53 & & 6.48 & 6.25 & 6.26 & 6.18 & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & 6,16 \\ 69 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 89.1 & 0.373 & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 6.22 & 6.53 & & 6.48 & 6.25 & 6.26 & 6.18 & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & 6.16 \\
70 & & 7 & 710 & $^1B_2$   & 1 & R & n3s & 89.1 & 0.034 & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.65 & 6.71 & 7.58 & & 7.46 & 7.28 & 7.31 & 7.19 & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & 7,26 \\ 70 & & 7 & 710 & $^1B_2$   & 1 & R & n3s & 89.1 & 0.034 & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.65 & 6.71 & 7.58 & & 7.46 & 7.28 & 7.31 & 7.19 & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & 7.26 \\
71 & & 7 & 710 & $^3B_1$   & 3 & V & npi & 96.3 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.67 & 3.45 & 3.87 & 3.53 & 3.78 & & & 3.56 & 3.85 & 3.99 & 3.81 & 3.61 & 3.31 & 3.46 & 3,39 \\ 71 & & 7 & 710 & $^3B_1$   & 3 & V & npi & 96.3 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.67 & 3.45 & 3.87 & 3.53 & 3.78 & & & 3.56 & 3.85 & 3.99 & 3.81 & 3.61 & 3.31 & 3.46 & 3.39 \\
72 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 98.4 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.98 & 3.85 & 3.88 & 3.40 & 3.71 & & & 3.73 & 3.92 & 3.93 & 3.90 & 3.80 & 3.85 & 3.79 & 3,82 \\ 72 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 98.4 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.98 & 3.85 & 3.88 & 3.40 & 3.71 & & & 3.73 & 3.92 & 3.93 & 3.90 & 3.80 & 3.85 & 3.79 & 3.82 \\
73 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 96.9 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.67 & 4.32 & 4.58 & & 4.35 & & & 4.25 & 4.59 & 4.67 & 4.55 & 4.38 & 4.23 & 4.20 & 4,22 \\ 73 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 96.9 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.67 & 4.32 & 4.58 & & 4.35 & & & 4.25 & 4.59 & 4.67 & 4.55 & 4.38 & 4.23 & 4.20 & 4.22 \\
74 & & 7 & 710 & $^3A_2$ & 3 & V & npi & 96.1 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.44 & 4.27 & 4.58 & 4.26 & 4.51 & & & 4.31 & 4.55 & 4.71 & 4.57 & 4.32 & 4.08 & 4.50 & 4,29 \\ 74 & & 7 & 710 & $^3A_2$ & 3 & V & npi & 96.1 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.44 & 4.27 & 4.58 & 4.26 & 4.51 & & & 4.31 & 4.55 & 4.71 & 4.57 & 4.32 & 4.08 & 4.50 & 4.29 \\
75 & Naphthalene & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 85.8 & n.d & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.49 & 4.45 & 4.82 & & 4.45 & 4.39 & 4.34 & 4.30 & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & 4,33 \\ 75 & Naphthalene & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 85.8 & & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.49 & 4.45 & 4.82 & & 4.45 & 4.39 & 4.34 & 4.30 & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & 4.33 \\
76 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.3 & n.d & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.15 & 4.82 & 5.30 & & 5.05 & 4.94 & 4.92 & 4.87 & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & 4,79 \\ 76 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.3 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.15 & 4.82 & 5.30 & & 5.05 & 4.94 & 4.92 & 4.87 & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & 4.79 \\
77 & & 10 & 710 & $^1A_u$ & 1 & R & p3s & 92.7 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.67 & 5.56 & 5.98 & & 5.70 & 5.67 & 5.66 & 5.63 & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & 5,56 \\ 77 & & 10 & 710 & $^1A_u$ & 1 & R & p3s & 92.7 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.67 & 5.56 & 5.98 & & 5.70 & 5.67 & 5.66 & 5.63 & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & 5.56 \\
78 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 84.7 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.19 & 5.87 & 6.38 & & 6.11 & 5.98 & 5.93 & 5.83 & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & 5,85 \\ 78 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 84.7 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.19 & 5.87 & 6.38 & & 6.11 & 5.98 & 5.93 & 5.83 & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & 5.85 \\
79 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.32 & 6.12 & 6.50 & & 6.17 & 6.05 & 6.01 & 5.94 & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & 5,88 \\ 79 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.32 & 6.12 & 6.50 & & 6.17 & 6.05 & 6.01 & 5.94 & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & 5.88 \\
80 & & 10 & 710 & $^1B_{3g}$   & 1 & R & p3p & 92.8 & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.07 & 5.97 & 6.41 & & 6.14 & 6.08 & 6.06 & 6.04 & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & 5,98 \\ 80 & & 10 & 710 & $^1B_{3g}$   & 1 & R & p3p & 92.8 & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.07 & 5.97 & 6.41 & & 6.14 & 6.08 & 6.06 & 6.04 & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & 5.98 \\
81 & & 10 & 710 & $^1B_{2g}$   & 1 & R & p3p & 92.5 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.04 & 5.94 & 6.38 & & 6.10 & 6.11 & 6.09 & 6.07 & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & 5,95 \\ 81 & & 10 & 710 & $^1B_{2g}$   & 1 & R & p3p & 92.5 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.04 & 5.94 & 6.38 & & 6.10 & 6.11 & 6.09 & 6.07 & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & 5.95 \\
82 & & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 90.6 & n.d & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.30 & 6.08 & 6.65 & & 6.36 & 6.19 & 6.22 & 6.15 & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & 6,08 \\ 82 & & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 90.6 & & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.30 & 6.08 & 6.65 & & 6.36 & 6.19 & 6.22 & 6.15 & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & 6.08 \\
83 & & 10 & 710 & $^1B_{1u}$   & 1 & R & p3s & 91.9 & n.d & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.37 & 6.35 & 6.32 & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & 6,26 \\ 83 & & 10 & 710 & $^1B_{1u}$   & 1 & R & p3s & 91.9 & & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.37 & 6.35 & 6.32 & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & 6.26 \\
84 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.2 & n.d & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.30 & 6.40 & 6.90 & & 6.60 & 6.44 & 6.46 & 6.39 & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & 6,35 \\ 84 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.2 & & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.30 & 6.40 & 6.90 & & 6.60 & 6.44 & 6.46 & 6.39 & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & 6.35 \\
85 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 87.5 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.06 & 6.50 & 7.05 & & 6.78 & 6.54 & 6.54 & 6.46 & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & 6,46 \\ 85 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 87.5 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.06 & 6.50 & 7.05 & & 6.78 & 6.54 & 6.54 & 6.46 & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & 6.46 \\
86 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 71.5 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.35 & 7.16 & 7.27 & & 7.41 & 7.30 & 7.09 & 6.87 & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & & \\ 86 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 71.5 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.35 & 7.16 & 7.27 & & 7.41 & 7.30 & 7.09 & 6.87 & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & & \\
87 & & 10 & 710 & $^3B_{2u}$   & 3 & V & ppi & 97.7 & & 3.17 & CC3/AVTZ & N & & 3.54 & 3.32 & 3.47 & & 3.07 & & & 3.17 & 3.36 & 3.37 & 3.35 & 3.22 & 3.32 & 2.92 & 3,12 \\ 87 & & 10 & 710 & $^3B_{2u}$   & 3 & V & ppi & 97.7 & & 3.17 & CC3/AVTZ & N & & 3.54 & 3.32 & 3.47 & & 3.07 & & & 3.17 & 3.36 & 3.37 & 3.35 & 3.22 & 3.32 & 2.92 & 3.12 \\
88 & & 10 & 710 & $^3B_{3u}$   & 3 & V & ppi & 96.6 & & 4.16 & CC3/AVTZ & N & & 4.45 & 4.34 & 4.48 & & 4.24 & & & 4.16 & 4.30 & 4.31 & 4.32 & 4.13 & 4.32 & 3.90 & 4,11 \\ 88 & & 10 & 710 & $^3B_{3u}$   & 3 & V & ppi & 96.6 & & 4.16 & CC3/AVTZ & N & & 4.45 & 4.34 & 4.48 & & 4.24 & & & 4.16 & 4.30 & 4.31 & 4.32 & 4.13 & 4.32 & 3.90 & 4.11 \\
89 & & 10 & 710 & $^3B_{1g}$   & 3 & V & ppi & 97.8 & & 4.48 & CC3/AVTZ & N & & 4.75 & 4.64 & 4.73 & & 4.44 & & & 4.48 & 4.60 & 4.60 & 4.62 & 4.47 & 4.63 & 4.23 & 4,43 \\ 89 & & 10 & 710 & $^3B_{1g}$   & 3 & V & ppi & 97.8 & & 4.48 & CC3/AVTZ & N & & 4.75 & 4.64 & 4.73 & & 4.44 & & & 4.48 & 4.60 & 4.60 & 4.62 & 4.47 & 4.63 & 4.23 & 4.43 \\
90 & & 10 & 710 & $^3B_{2u}$   & 3 & V & ppi & 96.8 & & 4.64 & CC3/AVTZ & N & & 4.88 & 4.86 & 5.08 & & 4.67 & & & 4.64 & 4.79 & 4.80 & 4.82 & 4.62 & 4.84 & 4.39 & 4,62 \\ 90 & & 10 & 710 & $^3B_{2u}$   & 3 & V & ppi & 96.8 & & 4.64 & CC3/AVTZ & N & & 4.88 & 4.86 & 5.08 & & 4.67 & & & 4.64 & 4.79 & 4.80 & 4.82 & 4.62 & 4.84 & 4.39 & 4.62 \\
91 & & 10 & 710 & $^3B_{3u}$   & 3 & V & ppi & 97.5 & & 4.95 & CC3/AVTZ & N & & 5.08 & 4.98 & 5.22 & & 4.94 & & & 4.95 & 5.12 & 5.15 & 5.09 & 4.95 & 4.96 & 4.68 & 4,82 \\ 91 & & 10 & 710 & $^3B_{3u}$   & 3 & V & ppi & 97.5 & & 4.95 & CC3/AVTZ & N & & 5.08 & 4.98 & 5.22 & & 4.94 & & & 4.95 & 5.12 & 5.15 & 5.09 & 4.95 & 4.96 & 4.68 & 4.82 \\
92 & & 10 & 710 & $^3A_g$ & 3 & V & ppi & 97.3 & & 5.49 & CC3/AVTZ & N & & 5.79 & 5.71 & 5.78 & & 5.53 & & & 5.49 & 5.57 & 5.57 & 5.62 & 5.42 & 5.69 & 5.23 & 5,46 \\ 92 & & 10 & 710 & $^3A_g$ & 3 & V & ppi & 97.3 & & 5.49 & CC3/AVTZ & N & & 5.79 & 5.71 & 5.78 & & 5.53 & & & 5.49 & 5.57 & 5.57 & 5.62 & 5.42 & 5.69 & 5.23 & 5.46 \\
93 & & 10 & 710 & $^3B_{1g}$   & 3 & V & ppi & 95.6 & & 6.17 & CC3/AVTZ & N & & 6.58 & 6.12 & 6.69 & & 6.40 & & & 6.17 & 6.45 & 6.44 & 6.33 & 6.27 & 6.15 & 6.15 & 6,15 \\ 93 & & 10 & 710 & $^3B_{1g}$   & 3 & V & ppi & 95.6 & & 6.17 & CC3/AVTZ & N & & 6.58 & 6.12 & 6.69 & & 6.40 & & & 6.17 & 6.45 & 6.44 & 6.33 & 6.27 & 6.15 & 6.15 & 6.15 \\
94 & & 10 & 710 & $^3A_g$ & 3 & V & ppi & 95.2 & & 6.39 & CC3/AVTZ & N & & 6.66 & 6.57 & 6.83 & & 6.56 & & & 6.39 & 6.69 & 6.69 & 6.65 & 6.53 & 6.57 & 6.16 & 6,37 \\ 94 & & 10 & 710 & $^3A_g$ & 3 & V & ppi & 95.2 & & 6.39 & CC3/AVTZ & N & & 6.66 & 6.57 & 6.83 & & 6.56 & & & 6.39 & 6.69 & 6.69 & 6.65 & 6.53 & 6.57 & 6.16 & 6.37 \\
95 & Nitroxyl & 2 & 13 & $^1A^{\prime\prime}$   & 1 & V & npi & 93.2 & 0.000 & 1.74 & exFCI/AVTZ & Y & & 1.80 & 1.74 & 1.74 & 1.56 & 1.76 & 1.74 & 1.75 & 1.75 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1,59 \\ 95 & Nitroxyl & 2 & 13 & $^1A^{\prime\prime}$   & 1 & V & npi & 93.2 & 0.000 & 1.74 & exFCI/AVTZ & Y & & 1.80 & 1.74 & 1.74 & 1.56 & 1.76 & 1.74 & 1.75 & 1.75 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1.59 \\
96 & & 2 & 13 & $^1A^\prime$   & 1 & V & dou & 0.3 & 0.000 & 4.33 & exFCI/AVTZ & Y & & & & & & & & 5.51 & 5.26 & & & & & & 2.55 & \\ 96 & & 2 & 13 & $^1A^\prime$   & 1 & V & dou & 0.3 & 0.000 & 4.33 & exFCI/AVTZ & Y & & & & & & & & 5.51 & 5.26 & & & & & & 2.55 & \\
97 & & 2 & 13 & $^1A^\prime$   & 1 & R & non-d & 92.4 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.81 & 5.72 & 6.33 & 6.26 & 6.30 & 6.25 & 6.29 & 6.26 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & 6,08 \\ 97 & & 2 & 13 & $^1A^\prime$   & 1 & R & non-d & 92.4 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.81 & 5.72 & 6.33 & 6.26 & 6.30 & 6.25 & 6.29 & 6.26 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & 6.08 \\
98 & & 2 & 13 & $^3A^{\prime\prime}$   & 3 & V & npi & 99.2 & & 0.88 & exFCI/AVTZ & Y & & 0.91 & 0.84 & 0.84 & 0.75 & 0.85 & & & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & 0,69 \\ 98 & & 2 & 13 & $^3A^{\prime\prime}$   & 3 & V & npi & 99.2 & & 0.88 & exFCI/AVTZ & Y & & 0.91 & 0.84 & 0.84 & 0.75 & 0.85 & & & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & 0.69 \\
99 & & 2 & 13 & $^3A^\prime$   & 3 & V & ppi & 98.5 & & 5.61 & exFCI/AVTZ & Y & & 5.72 & 5.44 & 5.73 & 5.25 & 5.49 & & & 5.59 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & 5,27 \\ 99 & & 2 & 13 & $^3A^\prime$   & 3 & V & ppi & 98.5 & & 5.61 & exFCI/AVTZ & Y & & 5.72 & 5.44 & 5.73 & 5.25 & 5.49 & & & 5.59 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & 5.27 \\
100 & Streptocyanine-C3 & 5 & 56 & $^1B_2$   & 1 & V & ppi & 87.2 & 0.755 & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.92 & 4.93 & 4.41 & 4.94 & 4.82 & 4.85 & 4.82 & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & 4,74 \\ 100 & Streptocyanine-C3 & 5 & 56 & $^1B_2$   & 1 & V & ppi & 87.2 & 0.755 & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.92 & 4.93 & 4.41 & 4.94 & 4.82 & 4.85 & 4.82 & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & 4.74 \\
101 & & 5 & 56 & $^3B_2$   & 3 & V & ppi & 98.0 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.62 & 3.57 & 3.52 & 3.31 & 3.40 & & & 3.44 & 3.66 & 3.70 & 3.66 & 3.50 & 3.51 & 3.23 & 3,37 \\ 101 & & 5 & 56 & $^3B_2$   & 3 & V & ppi & 98.0 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.62 & 3.57 & 3.52 & 3.31 & 3.40 & & & 3.44 & 3.66 & 3.70 & 3.66 & 3.50 & 3.51 & 3.23 & 3.37 \\
102 & Streptocyanine-C5 & 7 & 710 & $^1B_2$   & 1 & V & ppi & 85.8 & 1.182 & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.77 & 3.86 & & 3.79 & 3.68 & 3.69 & 3.66 & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & 3,54 \\ 102 & Streptocyanine-C5 & 7 & 710 & $^1B_2$   & 1 & V & ppi & 85.8 & 1.182 & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.77 & 3.86 & & 3.79 & 3.68 & 3.69 & 3.66 & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & 3.54 \\
103 & & 7 & 710 & $^3B_2$   & 3 & V & ppi & 97.7 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.68 & 2.60 & 2.65 & 2.32 & 2.45 & & & 2.48 & 2.73 & 2.76 & 2.71 & 2.56 & 2.54 & 2.25 & 2,40 \\ 103 & & 7 & 710 & $^3B_2$   & 3 & V & ppi & 97.7 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.68 & 2.60 & 2.65 & 2.32 & 2.45 & & & 2.48 & 2.73 & 2.76 & 2.71 & 2.56 & 2.54 & 2.25 & 2.40 \\
104 & Thioacrolein & 4 & 4 & $^1A^{\prime\prime}$   & 1 & V & npi & 86.4 & 0.000 & 2.11 & CCSDT/AVTZ & Y & & 2.22 & 2.28 & 2.04 & 2.14 & 2.26 & 2.16 & 2.17 & 2.14 & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & 2,06 \\ 104 & Thioacrolein & 4 & 4 & $^1A^{\prime\prime}$   & 1 & V & npi & 86.4 & 0.000 & 2.11 & CCSDT/AVTZ & Y & & 2.22 & 2.28 & 2.04 & 2.14 & 2.26 & 2.16 & 2.17 & 2.14 & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & 2.06 \\
105 & & 4 & 4 & $^3A^{\prime\prime}$   & 3 & V & npi & 96.9 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.96 & 1.96 & 1.78 & 1.90 & 1.98 & & & 1.93 & 2.06 & 2.17 & 2.10 & 1.92 & 1.85 & 1.77 & 1,81 \\ 105 & & 4 & 4 & $^3A^{\prime\prime}$   & 3 & V & npi & 96.9 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.96 & 1.96 & 1.78 & 1.90 & 1.98 & & & 1.93 & 2.06 & 2.17 & 2.10 & 1.92 & 1.85 & 1.77 & 1.81 \\
\end{tabular} \end{tabular}

36
static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat
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@ -8,21 +8,21 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3,15 _ _ 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_{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_{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 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_{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 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) 5,41 _ _ 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 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) 5,82 _ _ 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 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_{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_{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 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ true
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3,75 _ _ true 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ true
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4,38 _ _ true 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ true
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4,74 _ _ true 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,71 _ _ true 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ true
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4,88 _ _ true 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ true

6
static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ # method : CC3,aug-cc-pVTZ
# geom : # geom : CC3,cc-pVTZ
# article : QUEST5-1 # article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -10,10 +10,10 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.11 88.5 _ false 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.11 88.5 _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 86.5 0.190 false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 86.5 0.190 false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 n.d. false 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.53 87.3 _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.53 87.3 _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.86 84.1 _ false 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.86 84.1 _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.13 82.6 n.d. true 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.13 82.6 _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 88.5 0.028 true 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 88.5 0.028 true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 85.3 _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 85.3 _ false

2
static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,cc-pVT
# article : QUEST5-1 # article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom : # geom : CC3,cc-pVTZ
# article : QUEST5-1 # article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ
# geom : # geom : CC3,cc-pVTZ
# article : QUEST5-1 # article : QUEST5-1
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat
View File

@ -10,10 +10,10 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.14 88.5 _ false 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.14 88.5 _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 86.5 0.190 false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 86.5 0.190 false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 n.d. false 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 87.3 _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 87.3 _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.89 84.1 _ false 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.89 84.1 _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 82.6 n.d. true 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 82.6 _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 88.5 0.028 true 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 88.5 0.028 true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 85.3 _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 85.3 _ false

26
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 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2,82 _ _ 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 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_{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_{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_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ true
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5,62 _ _ 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 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_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ true
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7,16 _ _ 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 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 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_{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 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ false

12
static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1,59 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2,51 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.51 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4,70 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.70 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1,32 _ _ 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) 1,76 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.76 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2,37 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.37 _ _ false

12
static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2,86 _ _ 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 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) 6,46 _ _ true 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.64 _ _ true
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2,17 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.17 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2,53 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.53 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4,08 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false

4
static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ true 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.47 _ _ true 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.47 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.33 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.33 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.87 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false

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

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4,02 _ _ true 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7,24 _ _ true 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.24 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7,34 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7,92 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.92 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3,38 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4,99 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6,04 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.04 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6,73 _ _ true 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.73 _ _ true

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

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ true 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.00 _ _ true 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.00 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.97 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.97 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.20 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.20 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ false

4
static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.2 _ _ true 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.2 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.45 _ _ true 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.45 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.26 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.26 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.81 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.81 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false

4
static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.11 92.5 0.002 true 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.11 92.5 0.002 false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.31 90.9 _ true 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.31 90.9 _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.45 93.5 0.000 true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.45 93.5 0.000 false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.04 93.8 0.132 false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.04 93.8 0.132 false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.51 98.2 _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.51 98.2 _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 98.8 _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 98.8 _ false

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

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ true 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.32 _ _ true 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.32 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.46 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.46 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false

4
static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ true 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.52 _ _ true 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.52 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.67 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.67 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ 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_1 (\mathrm{V};n \rightarrow \pi^\star) 3.61 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false

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

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ true 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.33 _ _ true 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.33 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.47 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.47 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false

4
static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.18 _ _ true 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.39 _ _ true 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.39 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.55 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.55 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.11 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.11 _ _ 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_1 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false

4
static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ true 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.74 _ _ true 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.74 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.94 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.94 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.63 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.63 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false

4
static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ true 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.52 _ _ true 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.52 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.51 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.51 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false

4
static/data/abs/diazirine_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 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.14 _ _ true 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.14 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.39 _ _ true 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.39 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.58 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.58 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.07 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.07 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.60 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.60 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false

4
static/data/abs/diazirine_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 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ true 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.58 _ _ true 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.58 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.72 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.72 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false

4
static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ true 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.56 _ _ true 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.56 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.63 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.63 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.14 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.14 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false

4
static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ true 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.01 _ _ true 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.01 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.48 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.48 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.06 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.06 _ _ 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_1 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false

4
static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) _ 92.5 0.002 false 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.09 92.5 0.002 false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) _ 90.9 _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) _ 90.9 _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) _ 93.5 0.000 false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.44 93.5 0.000 false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 93.8 0.132 false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 93.8 0.132 false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.49 98.2 _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.49 98.2 _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 98.8 _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 98.8 _ false

12
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 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5,14 _ _ 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_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ true
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5,66 _ _ 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 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2,65 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ false
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4,26 _ _ false 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false

18
static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3,81 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4,55 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4,85 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6,16 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7,26 _ _ false 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.26 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3,39 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.39 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3,82 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.82 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4,22 _ _ false 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4,29 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false

38
static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,22 +8,22 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,33 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,79 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5,56 _ _ 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) 5,85 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5,88 _ _ true 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5,98 _ _ false 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5,95 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6,08 _ _ true 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) 6,26 _ _ false 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.26 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6,35 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6,46 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3,12 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,11 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ true
1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4,43 _ _ true 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ true
1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,62 _ _ true 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,82 _ _ true 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ true
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5,46 _ _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ true
1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6,15 _ _ true 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ true
1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6,37 _ _ true 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 _ _ true

10
static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat
View File

@ -8,15 +8,15 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 85.8 n.d 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 n.d 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 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_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 84.7 _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.04 92.8 _ false 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.04 92.8 _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.07 92.5 _ 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 n.d true 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) 6.32 91.9 n.d 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 n.d 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 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 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true

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

@ -8,15 +8,15 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 n.d false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 n.d false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 _ false
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.65 92.7 _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.65 92.7 _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 84.7 _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 84.7 _ false
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 92.8 _ false 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 92.8 _ false
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.09 92.5 _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.09 92.5 _ false
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 n.d true 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 _ true
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.33 91.9 n.d false 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.33 91.9 _ false
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 n.d false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 87.5 _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 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 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true

8
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 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1,59 _ _ 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) 6,08 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.08 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0,69 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.69 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5,27 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false

4
static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4,74 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3,37 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false

4
static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3,54 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2,40 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.40 _ _ false

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

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2,06 _ _ false 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.06 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1,81 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.81 _ _ false