Done with Draft 2

This commit is contained in:
Pierre-Francois Loos 2020-11-22 22:20:06 +01:00
parent f559dce162
commit 0434a815af
3 changed files with 671 additions and 662 deletions

View File

@ -10,10 +10,10 @@
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NotebookFileLineBreakTest
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@ -56619,8 +56626,8 @@ n.d.$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
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\[NonBreakingSpace] (\\\\sigma \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\
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(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
"82", "\<\"&\"\>", "\<\"0.458\"\>", "\<\"&\"\>", "\<\"13.03\"\>", "\<\"&\
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Sigma_u^+ n.d.$\"\>", "\<\
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\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^1\\\\Sigma_u^+ \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
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@ -56990,8 +56997,9 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
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\[NonBreakingSpace] (\\\\text{double})$\"\>", "\<\"&\"\>", "\<\"V\"\>", \
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"5", "\<\"&\"\>", "\<\"n.d.\"\>", "\<\"&\"\>", "\<\"10.35\"\>", "\<\"&\"\
\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
"5", "\<\"&\"\>", "\<\"(\\\\text{n.d.})\"\>", "\<\"&\"\>", \
"\<\"10.35\"\>", "\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
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{"226", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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@ -56999,8 +57007,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3A_2\[NonBreakingSpace] (n \\\
\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"3.58\"\>", "\<\"&\"\>",
"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"3.58\"\>", "\<\"&\"\>", \
"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
{"227", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
@ -57042,8 +57050,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_1\[NonBreakingSpace] n.d.$\
\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
\[NonBreakingSpace] \"\>", "\<\"&\"\>", "\<\"$^3B_1\[NonBreakingSpace] \
(\\\\text{n.d.})$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
"97", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"8.42\"\>", "\<\"&\"\>", \
"\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", "\<\"\\\\\\\\\"\>"},
{"232", "\<\"&\"\>", "\<\"\[NonBreakingSpace] \[NonBreakingSpace] \
@ -57218,13 +57226,13 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
"\<\"V\"\>", "\<\"&\"\>",
"98", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"6.30\"\>", "\<\"&\"\>", \
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{"260", "\<\"&\"\>", "\<\"HCCl\"\>", "\<\"&\"\>", "\<\"$^1A\\\" (\\\\si \
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{"260", "\<\"&\"\>", "\<\"HCCl\"\>", "\<\"&\"\>", "\<\"$^1A\\\" \
(\\\\sigma \\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
"94", "\<\"&\"\>", "\<\"0.003\"\>", "\<\"&\"\>", "\<\"1.98\"\>", \
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{"261", "\<\"&\"\>", "\<\"HCF\"\>", "\<\"&\"\>", "\<\"$^1A\\\" (\\\\si \\\
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{"261", "\<\"&\"\>", "\<\"HCF\"\>", "\<\"&\"\>", "\<\"$^1A\\\" (\\\\sigma \
\\\\ra \\\\pi^*)$\"\>", "\<\"&\"\>", "\<\"V\"\>", "\<\"&\"\>",
"95", "\<\"&\"\>", "\<\"0.006\"\>", "\<\"&\"\>", "\<\"2.49\"\>", \
"\<\"&\"\>", "\<\"exFCI/AVTZ\"\>", "\<\"&\"\>", "\<\"Y\"\>", \
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@ -57289,8 +57297,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
"90", "\<\"&\"\>", "\<\"0.001\"\>", "\<\"&\"\>", "\<\"1.59\"\>", \
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{"274", "\<\"&\"\>", "\<\"HSiF\"\>", "\<\"&\"\>", "\<\"$^1A'' (\\\\si \\\
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@ -57618,21 +57626,21 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
{"324", "\<\"&\"\>", "\<\"\"\>", "\<\"&\"\>", "\<\"$^1B_{3u} \
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@ -57699,8 +57707,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
\[NonBreakingSpace] \[NonBreakingSpace] \[NonBreakingSpace] \
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@ -57745,8 +57753,8 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
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@ -57762,9 +57770,9 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
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@ -58189,23 +58197,23 @@ p3s\[NonBreakingSpace]$\"\>", "\<\"&\"\>", "\<\"R\"\>", "\<\"&\"\>",
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View File

@ -1,45 +1,45 @@
1 & Acetaldehyde & $^1A'' (n \ra \pi^*)$ & V & 91 & 0. & 4.31 & exFCI/AVTZ & Y \\
2 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.97 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
3 & Acetone & $^1A_2  (n \ra \pi^*)$ & V & 91 & & 4.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
4 & & $^1B_2  (n \ra 3s)$ & R & 90 & 0. & 6.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
5 & & $^1A_2  (n \ra 3p)$ & R & 90 & & 7.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
6 & & $^1A_1  (n \ra 3p)$ & R & 90 & 0.004 & 7.51 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
7 & & $^1B_2  (n \ra 3p)$ & R & 91 & 0.029 & 7.62 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
8 & & $^3A_2  (n \ra \pi^*)$ & V & 97 & & 4.13 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
9 & & $^3A_1  (\pi \ra \pi^*)$ & V & 98 & & 6.25 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
10 & Acetylene & $^1\Sigma_u^-  (\pi \ra \pi^*)$ & V & 96 & & 7.10 & exFCI/AVTZ & Y \\
11 &                               & $^1\Delta_u (\pi \ra \pi^*)$ & V & 93 & & 7.44 & exFCI/AVTZ & Y \\
12 &                               & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 99 & & 5.53 & exFCI/AVTZ & Y \\
13 &                               & $^3\Delta_u (\pi \ra \pi^*)$ & V & 99 & & 6.40 & exFCI/AVTZ & Y \\
14 &                               & $^3\Sigma_u^-  (\pi \ra \pi^*)$ & V & 98 & & 7.08 & exFCI/AVTZ & Y \\
15 &                               & $^1A_u [F] (\pi \ra \pi^*)$ & V & 95 & & 3.64 & exFCI/AVTZ & Y \\
16 & & $^1A_2 [F] (\pi \ra \pi^*)$ & V & 95 & & 3.85 & exFCI/AVTZ & Y \\
17 & Acrolein & $^1A''  (n \ra \pi^*)$ & V & 87 & 0. & 3.78 & exFCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
18 & & $^1A'  (\pi \ra \pi^*)$ & V & 91 & 0.344 & 6.69 & CCSDT/AVTZ & Y \\
19 & & $^1A''  (n \ra \pi^*)$ & V & 79 & 0. & 6.72 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
20 & & $^1A'  (n \ra 3s)$ & R & 89 & 0.109 & 7.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
21 & & $^1A'  (\text{double})$ & V & 75 & n.d. & 7.87 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
22 & & $^3A''  (n \ra \pi^*)$ & V & 97 & & 3.51 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
23 & & $^3A'  (\pi \ra \pi^*)$ & V & 98 & & 3.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
24 & & $^3A'   (\pi \ra \pi^*)$ & V & 98 & & 6.18 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
25 & & $^3A''  (n \ra \pi^*)$ & V & 92 & & 6.54 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
26 & Ammonia & $^1A_2  (n \ra 3s)$ & R & 93 & 0.086 & 6.59 & exFCI/AVTZ & Y \\
27 &                               & $^1E  (n \ra 3p)$ & R & 93 & 0.006 & 8.16 & exFCI/AVTZ & Y \\
28 &                               & $^1A_1  (n \ra 3p)$ & R & 94 & 0.003 & 9.33 & exFCI/AVTZ & Y \\
29 &                               & $^1A_2  (n \ra 3s)$ & R & 93 & 0.008 & 9.96 & exFCI/AVTZ & Y \\
30 &                               & $^3A_2  (n \ra 3s)$ & R & 98 & & 6.31 & exFCI/AVTZ & Y \\
1 & Acetaldehyde & $^1A'' (n \ra \pi^*)$ & V & 91 & 0. & 4.31 & FCI/AVTZ & Y \\
2 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.97 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
3 & Acetone & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 4.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
4 & & $^1B_2 (n \ra 3s)$ & R & 90 & 0. & 6.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
5 & & $^1A_2 (n \ra 3p)$ & R & 90 & & 7.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
6 & & $^1A_1 (n \ra 3p)$ & R & 90 & 0.004 & 7.51 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
7 & & $^1B_2 (n \ra 3p)$ & R & 91 & 0.029 & 7.62 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
8 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 4.13 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
9 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 6.25 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
10 & Acetylene & $^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 96 & & 7.10 & FCI/AVTZ & Y \\
11 & & $^1\Delta_u (\pi \ra \pi^*)$ & V & 93 & & 7.44 & FCI/AVTZ & Y \\
12 & & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 99 & & 5.53 & FCI/AVTZ & Y \\
13 & & $^3\Delta_u (\pi \ra \pi^*)$ & V & 99 & & 6.40 & FCI/AVTZ & Y \\
14 & & $^3\Sigma_u^- (\pi \ra \pi^*)$ & V & 98 & & 7.08 & FCI/AVTZ & Y \\
15 & & $^1A_u [F] (\pi \ra \pi^*)$ & V & 95 & & 3.64 & FCI/AVTZ & Y \\
16 & & $^1A_2 [F] (\pi \ra \pi^*)$ & V & 95 & & 3.85 & FCI/AVTZ & Y \\
17 & Acrolein & $^1A'' (n \ra \pi^*)$ & V & 87 & 0. & 3.78 & FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
18 & & $^1A' (\pi \ra \pi^*)$ & V & 91 & 0.344 & 6.69 & CCSDT/AVTZ & Y \\
19 & & $^1A'' (n \ra \pi^*)$ & V & 79 & 0. & 6.72 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
20 & & $^1A' (n \ra 3s)$ & R & 89 & 0.109 & 7.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
21 & & $^1A' (\text{double})$ & V & 75 & (\text{n.d.}) & 7.87 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
22 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.51 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
23 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 3.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
24 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 6.18 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
25 & & $^3A'' (n \ra \pi^*)$ & V & 92 & & 6.54 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
26 & Ammonia & $^1A_2 (n \ra 3s)$ & R & 93 & 0.086 & 6.59 & FCI/AVTZ & Y \\
27 & & $^1E (n \ra 3p)$ & R & 93 & 0.006 & 8.16 & FCI/AVTZ & Y \\
28 & & $^1A_1 (n \ra 3p)$ & R & 94 & 0.003 & 9.33 & FCI/AVTZ & Y \\
29 & & $^1A_2 (n \ra 3s)$ & R & 93 & 0.008 & 9.96 & FCI/AVTZ & Y \\
30 & & $^3A_2 (n \ra 3s)$ & R & 98 & & 6.31 & FCI/AVTZ & Y \\
31 & Aza-naphthalene & $^1B_{3g} (n \ra \pi^*)$ & V & 88 & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
32 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 86 & 0.190 & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
33 & & $^1B_{1u} (n \ra \pi^*)$ & V & 88 & n.d. & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
34 & & $^1B_{2g}   (n \ra \pi^*)$ & V & 87 & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
35 & & $^1B_{2g}   (n \ra \pi^*)$ & V & 84 & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
36 & & $^1B_{1u} (n \ra \pi^*)$ & V & 82 & n.d. & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
33 & & $^1B_{1u} (n \ra \pi^*)$ & V & 88 & (\text{n.d.}) & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
34 & & $^1B_{2g} (n \ra \pi^*)$ & V & 87 & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
35 & & $^1B_{2g} (n \ra \pi^*)$ & V & 84 & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
36 & & $^1B_{1u} (n \ra \pi^*)$ & V & 82 & (\text{n.d.}) & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
37 & & $^1A_u (n \ra \pi^*)$ & V & 83 & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
38 & & $^1B_{3u} (\pi \ra \pi^*)$ & V & 88 & 0.028 & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
39 & & $^1A_g (\pi \ra \pi^*)$ & V & 85 & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
40 & & $^1A_u (n \ra \pi^*)$ & V & 84 & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
41 & & $^1A_g (n \ra 3s)$ & R & 90 & & 6.50 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
42 & & $^3B_{3g}   (n \ra \pi^*)$ & V & 96 & & 2.82 & CC3/AVTZ & N \\
42 & & $^3B_{3g} (n \ra \pi^*)$ & V & 96 & & 2.82 & CC3/AVTZ & N \\
43 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 97 & & 3.67 & CC3/AVTZ & N \\
44 & & $^3B_{3u} (\pi \ra \pi^*)$ & V & 97 & & 3.75 & CC3/AVTZ & N \\
45 & & $^3B_{1u} (n \ra \pi^*)$ & V & 97 & & 3.77 & CC3/AVTZ & N \\
@ -47,87 +47,87 @@
47 & & $^3B_{2g} (n \ra \pi^*)$ & V & 95 & & 4.61 & CC3/AVTZ & N \\
48 & & $^3B_{3u} (\pi \ra \pi^*)$ & V & 96 & & 4.75 & CC3/AVTZ & N \\
49 & & $^3A_u (n \ra \pi^*)$ & V & 96 & & 4.87 & CC3/AVTZ & N \\
50 & Beryllium & $^1D (\text{double})$ & R & 32 & & 7.15 & exFCI/AVTZ & Y \\
51 & Benzene & $^1B_{2u}   (\pi \ra \pi^*)$ & V & 86 & & 5.06 & CCSDT/AVTZ & Y \\
52 & & $^1B_{1u}   (\pi \ra \pi^*)$ & V & 92 & & 6.45 & CCSDT/AVTZ & Y \\
53 & & $^1E_{1g}   (\pi \ra 3s)$ & R & 92 & & 6.52 & CCSDT/AVTZ & Y \\
54 & & $^1A_{2u}    (\pi \ra 3p)$ & R & 93 & 0.066 & 7.08 & CCSDT/AVTZ & Y \\
55 & & $^1E_{2u}    (\pi \ra 3p)$ & R & 92 & & 7.15 & CCSDT/AVTZ & Y \\
56 & & $^1E_{2g}   (\pi \ra \pi^*)$ & V & 73 & & 8.28 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
57 & & $^1A_{1g}   (\text{double})$ & V & IntegerPart["n.d."] & & 10.55 & XMS-CASPT2/AVTZ & N \\
58 & & $^3B_{1u}   (\pi \ra \pi^*)$ & V & 98 & & 4.16 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
59 & & $^3E_{1u}  (\pi \ra \pi^*)$ & V & 97 & & 4.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
60 & & $^3B_{2u}   (\pi \ra \pi^*)$ & V & 98 & & 5.81 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
61 & Benzoquinone & $^1B_{1g}   (n \ra \pi^*)$ & V & 85 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
50 & Beryllium & $^1D (\text{double})$ & R & 32 & & 7.15 & FCI/AVTZ & Y \\
51 & Benzene & $^1B_{2u} (\pi \ra \pi^*)$ & V & 86 & & 5.06 & CCSDT/AVTZ & Y \\
52 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 92 & & 6.45 & CCSDT/AVTZ & Y \\
53 & & $^1E_{1g} (\pi \ra 3s)$ & R & 92 & & 6.52 & CCSDT/AVTZ & Y \\
54 & & $^1A_{2u} (\pi \ra 3p)$ & R & 93 & 0.066 & 7.08 & CCSDT/AVTZ & Y \\
55 & & $^1E_{2u} (\pi \ra 3p)$ & R & 92 & & 7.15 & CCSDT/AVTZ & Y \\
56 & & $^1E_{2g} (\pi \ra \pi^*)$ & V & 73 & & 8.28 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
57 & & $^1A_{1g} (\text{double})$ & V & IntegerPart["(\\text{n.d.})"] & & 10.55 & XMS-CASPT2/AVTZ & N \\
58 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 98 & & 4.16 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
59 & & $^3E_{1u} (\pi \ra \pi^*)$ & V & 97 & & 4.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
60 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 98 & & 5.81 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
61 & Benzoquinone & $^1B_{1g} (n \ra \pi^*)$ & V & 85 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
62 & & $^1A_u (n \ra \pi^*)$ & V & 84 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
63 & & $^1A_g (\text{double})$ & V & 0 & & 4.57 & NEVPT2/AVTZ & N \\
64 & & $^1B_{3g}   (\pi \ra \pi^*)$ & V & 88 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
65 & & $^1B_{1u}   (\pi \ra \pi^*)$ & V & 88 & 0.471 & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
66 & & $^1B_{3u}   (n \ra \pi^*)$ & V & 79 & 0.001 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
67 & & $^1B_{2g}   (n \ra \pi^*)$ & V & 76 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
64 & & $^1B_{3g} (\pi \ra \pi^*)$ & V & 88 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
65 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 88 & 0.471 & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
66 & & $^1B_{3u} (n \ra \pi^*)$ & V & 79 & 0.001 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
67 & & $^1B_{2g} (n \ra \pi^*)$ & V & 76 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
68 & & $^1A_u (n \ra \pi^*)$ & V & 74 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
69 & & $^1B_{1g}   (n \ra \pi^*)$ & V & 83 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
70 & & $^1B_{2g}   (n \ra \pi^*)$ & V & 86 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
71 & & $^3B_{1g}   (n \ra \pi^*)$ & V & 96 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
69 & & $^1B_{1g} (n \ra \pi^*)$ & V & 83 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
70 & & $^1B_{2g} (n \ra \pi^*)$ & V & 86 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
71 & & $^3B_{1g} (n \ra \pi^*)$ & V & 96 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
72 & & $^3A_u (n \ra \pi^*)$ & V & 95 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
73 & & $^3B_{1u}   (\pi \ra \pi^*)$ & V & 97 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
74 & & $^3B_{3g}   (\pi \ra \pi^*)$ & V & 97 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
75 & Butadiene & $^1B_u   (\pi \ra \pi^*)$ & V & 93 & 0.664 & 6.22 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
76 & & $^1B_g  (\pi \ra 3s)$ & R & 94 & & 6.33 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
77 & & $^1A_g   (\pi \ra \pi^*)$ & V & 75 & & 6.50 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
78 & & $^1A_u  (\pi \ra 3p)$ & R & 94 & 0.001 & 6.64 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
79 & & $^1A_u  (\pi \ra 3p)$ & R & 94 & 0.049 & 6.80 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
80 & & $^1B_u  (\pi \ra 3p)$ & R & 93 & 0.055 & 7.68 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
81 & & $^3B_u  (\pi \ra \pi^*)$ & V & 98 & & 3.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
82 & & $^3A_g  (\pi \ra \pi^*)$ & V & 98 & & 5.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
83 & & $^3B_g  (\pi \ra 3s)$ & R & 97 & & 6.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
84 & Carbon Dimer & $^1\Delta_g (\text{double})$ & R & 0 & & 2.09 & exFCI/AVTZ & Y \\
85 & & $^1\Sigma^+_g  (\text{double})$ & R & 0 & & 2.42 & exFCI/AVTZ & Y \\
86 & Carbon monoxide & $^1\Pi  (n \ra \pi^*)$ & V & 93 & 0.168 & 8.49 & exFCI/AVTZ & Y \\
87 &                               & $^1\Sigma^-  (\pi \ra \pi^*)$ & V & 93 & & 9.92 & exFCI/AVTZ & Y \\
88 &                               & $^1\Delta  (\pi \ra \pi^*)$ & V & 91 & & 10.06 & exFCI/AVTZ & Y \\
89 &                               & $^1\Sigma^+  n.d.$ & R & 91 & 0.003 & 10.95 & exFCI/AVTZ & Y \\
90 &                               & $^1\Sigma^+  n.d.$ & R & 92 & 0.200 & 11.52 & exFCI/AVTZ & Y \\
91 &                               & $^1\Pi  n.d.$ & R & 92 & 0.106 & 11.72 & exFCI/AVTZ & Y \\
92 &                               & $^3\Pi  (n \ra \pi^*)$ & V & 98 & & 6.28 & exFCI/AVTZ & Y \\
93 &                               & $^3\Sigma^+  (\pi \ra \pi^*)$ & V & 98 & & 8.45 & exFCI/AVTZ & Y \\
94 &                               & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 9.27 & exFCI/AVTZ & Y \\
95 &                               & $^3\Sigma^-  (\pi \ra \pi^*)$ & V & 97 & & 9.80 & exFCI/AVTZ & Y \\
96 &                               & $^3\Sigma^+   n.d.$ & R & 98 & & 10.47 & exFCI/AVTZ & Y \\
97 & Carbon Dimer & $^1\Delta_g (\text{double})$ & R & 1 & & 5.22 & exFCI/AVTZ & Y \\
98 & & $^1\Sigma^+_g  (\text{double})$ & R & 1 & & 5.91 & exFCI/AVTZ & Y \\
99 & Carbonylfluoride & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 7.31 & exFCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
100 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 7.06 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
101 & CCl2 & $^1B_1 (\si \ra \pi^*)$ & V & 93 & 0.002 & 2.59 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
102 & & $^1A_2 n.d.$ & V & 88 & & 4.40 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
103 & & $^3B_1 (\si \ra \pi^*)$ & V & 98 & & 1.22 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
104 & & $^3A_2 n.d.$ & V & 96 & & 4.31 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
105 & CClF & $^1A" (\si \ra \pi^*)$ & V & 93 & 0.007 & 3.57 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
106 & CF2 & $^1B_1 (\si \ra \pi^*)$ & V & 94 & 0.034 & 5.09 & exFCI/AVTZ & Y \\
107 & & $^3B_1 (\si \ra \pi^*)$ & V & 99 & & 2.77 & exFCI/AVTZ & Y \\
108 & Cyanoacetylene & $^1\Sigma^-  (\pi \ra \pi^*)$ & V & 94 & & 5.80 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
109 & & $^1\Delta  (\pi \ra \pi^*)$ & V & 94 & & 6.07 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
73 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 97 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
74 & & $^3B_{3g} (\pi \ra \pi^*)$ & V & 97 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
75 & Butadiene & $^1B_u (\pi \ra \pi^*)$ & V & 93 & 0.664 & 6.22 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
76 & & $^1B_g (\pi \ra 3s)$ & R & 94 & & 6.33 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
77 & & $^1A_g (\pi \ra \pi^*)$ & V & 75 & & 6.50 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
78 & & $^1A_u (\pi \ra 3p)$ & R & 94 & 0.001 & 6.64 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
79 & & $^1A_u (\pi \ra 3p)$ & R & 94 & 0.049 & 6.80 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
80 & & $^1B_u (\pi \ra 3p)$ & R & 93 & 0.055 & 7.68 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
81 & & $^3B_u (\pi \ra \pi^*)$ & V & 98 & & 3.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
82 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 5.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
83 & & $^3B_g (\pi \ra 3s)$ & R & 97 & & 6.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
84 & Carbon Dimer & $^1\Delta_g (\text{double})$ & R & 0 & & 2.09 & FCI/AVTZ & Y \\
85 & & $^1\Sigma^+_g (\text{double})$ & R & 0 & & 2.42 & FCI/AVTZ & Y \\
86 & Carbon monoxide & $^1\Pi (n \ra \pi^*)$ & V & 93 & 0.168 & 8.49 & FCI/AVTZ & Y \\
87 & & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 93 & & 9.92 & FCI/AVTZ & Y \\
88 & & $^1\Delta (\pi \ra \pi^*)$ & V & 91 & & 10.06 & FCI/AVTZ & Y \\
89 & & $^1\Sigma^+ (\text{n.d.})$ & R & 91 & 0.003 & 10.95 & FCI/AVTZ & Y \\
90 & & $^1\Sigma^+ (\text{n.d.})$ & R & 92 & 0.200 & 11.52 & FCI/AVTZ & Y \\
91 & & $^1\Pi (\text{n.d.})$ & R & 92 & 0.106 & 11.72 & FCI/AVTZ & Y \\
92 & & $^3\Pi (n \ra \pi^*)$ & V & 98 & & 6.28 & FCI/AVTZ & Y \\
93 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 8.45 & FCI/AVTZ & Y \\
94 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 9.27 & FCI/AVTZ & Y \\
95 & & $^3\Sigma^- (\pi \ra \pi^*)$ & V & 97 & & 9.80 & FCI/AVTZ & Y \\
96 & & $^3\Sigma^+ (\text{n.d.})$ & R & 98 & & 10.47 & FCI/AVTZ & Y \\
97 & Carbon Dimer & $^1\Delta_g (\text{double})$ & R & 1 & & 5.22 & FCI/AVTZ & Y \\
98 & & $^1\Sigma^+_g (\text{double})$ & R & 1 & & 5.91 & FCI/AVTZ & Y \\
99 & Carbonylfluoride & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 7.31 & FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
100 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 7.06 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
101 & CCl2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 93 & 0.002 & 2.59 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
102 & & $^1A_2 (\text{n.d.})$ & V & 88 & & 4.40 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
103 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 1.22 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
104 & & $^3A_2 (\text{n.d.})$ & V & 96 & & 4.31 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
105 & CClF & $^1A" (\sigma \ra \pi^*)$ & V & 93 & 0.007 & 3.57 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
106 & CF2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 94 & 0.034 & 5.09 & FCI/AVTZ & Y \\
107 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 99 & & 2.77 & FCI/AVTZ & Y \\
108 & Cyanoacetylene & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 94 & & 5.80 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
109 & & $^1\Delta (\pi \ra \pi^*)$ & V & 94 & & 6.07 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
110 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 4.44 & CCSDT/AVTZ & Y \\
111 & & $^3\Delta  (\pi \ra \pi^*)$ & V & 98 & & 5.21 & CCSDT/AVTZ & Y \\
112 & & $^1A'' [F] (\pi \ra \pi^*)$ & V & 93 & 0.004 & 3.54 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
113 & Cyanoformaldehyde & $^1A''  (n \ra \pi^*)$ & V & 89 & 0.001 & 3.81 & CCSDT/AVTZ & Y \\
111 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 5.21 & CCSDT/AVTZ & Y \\
112 & & $^1A'' [F] (\pi \ra \pi^*)$ & V & 93 & 0.004 & 3.54 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
113 & Cyanoformaldehyde & $^1A'' (n \ra \pi^*)$ & V & 89 & 0.001 & 3.81 & CCSDT/AVTZ & Y \\
114 & & $^1A'' (\pi \ra \pi^*)$ & V & 91 & 0. & 6.46 & CCSDT/AVTZ & Y \\
115 & & $^3A''  (n \ra \pi^*)$ & V & 97 & & 3.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
116 & & $^3A'   (\pi \ra \pi^*)$ & V & 98 & & 5.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
117 & Cyanogen & $ ^1\Sigma_u^-  (\pi \ra \pi^*)$ & V & 94 & & 6.39 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
118 & & $ ^1\Delta_u  (\pi \ra \pi^*)$ & V & 93 & & 6.66 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
119 & & $ ^3\Sigma_u^+  (\pi \ra \pi^*)$ & V & 98 & & 4.91 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
120 & & $ ^1\Sigma_u^-  [F] (\pi \ra \pi^*)$ & V & 93 & & 5.05 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
121 & Cyclopentadiene & $^1B_2  (\pi \ra \pi^*)$ & V & 93 & 0.084 & 5.54 & exFCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
122 & & $^1A_2  (\pi \ra 3s)$ & R & 94 & & 5.78 & CCSDT/AVTZ & Y \\
123 & & $^1B_1   (\pi \ra 3p)$ & R & 94 & 0.037 & 6.41 & CCSDT/AVTZ & Y \\
124 & & $^1A_2   (\pi \ra 3p)$ & R & 93 & & 6.46 & CCSDT/AVTZ & Y \\
125 & & $^1B_2   (\pi \ra 3p)$ & R & 94 & 0.046 & 6.56 & CCSDT/AVTZ & Y \\
115 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
116 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
117 & Cyanogen & $ ^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 94 & & 6.39 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
118 & & $ ^1\Delta_u (\pi \ra \pi^*)$ & V & 93 & & 6.66 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
119 & & $ ^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 98 & & 4.91 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
120 & & $ ^1\Sigma_u^- [F] (\pi \ra \pi^*)$ & V & 93 & & 5.05 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
121 & Cyclopentadiene & $^1B_2 (\pi \ra \pi^*)$ & V & 93 & 0.084 & 5.54 & FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
122 & & $^1A_2 (\pi \ra 3s)$ & R & 94 & & 5.78 & CCSDT/AVTZ & Y \\
123 & & $^1B_1 (\pi \ra 3p)$ & R & 94 & 0.037 & 6.41 & CCSDT/AVTZ & Y \\
124 & & $^1A_2 (\pi \ra 3p)$ & R & 93 & & 6.46 & CCSDT/AVTZ & Y \\
125 & & $^1B_2 (\pi \ra 3p)$ & R & 94 & 0.046 & 6.56 & CCSDT/AVTZ & Y \\
126 & & $^1A_1 (\pi \ra \pi^*)$ & V & 78 & 0.010 & 6.52 & CCSDT/AVTZ & N \\
127 & & $^3B_2  (\pi \ra \pi^*)$ & V & 98 & & 3.31 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
128 & & $^3A_1  (\pi \ra \pi^*)$ & V & 98 & & 5.11 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
129 & & $^3A_2  (\pi \ra 3s)$ & R & 97 & & 5.73 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
130 & & $^3B_1  (\pi \ra 3p)$ & R & 97 & & 6.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
127 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 3.31 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
128 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 5.11 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
129 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 5.73 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
130 & & $^3B_1 (\pi \ra 3p)$ & R & 97 & & 6.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
131 & Cyclopentadienone & $^1A_2 (n \ra \pi^*)$ & V & 88 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
132 & & $^1B_2 (\pi \ra \pi^*)$ & V & 91 & 0.004 & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
133 & & $^1B_1 (\text{double})$ & V & 3 & 0. & 5.02 & NEVPT2/AVTZ & N \\
@ -146,355 +146,355 @@
146 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
147 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
148 & & $^3B_1 (\text{double})$ & V & 4 & & 3.13 & NEVPT2/AVTZ & N \\
149 & Cyclopropene & $^1B_1  (\si \ra \pi^*)$ & V & 92 & 0.001 & 6.68 & CCSDT/AVTZ & Y \\
150 &                               & $^1B_2  (\pi \ra \pi^*)$ & V & 95 & 0.071 & 6.79 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
151 &                               & $^3B_2  (\pi \ra \pi^*)$ & V & 98 & & 4.38 & exFCI/AVTZ & Y \\
152 &                               & $^3B_1  (\si \ra \pi^*)$ & V & 98 & & 6.45 & exFCI/AVTZ & Y \\
153 & Cyclopropenone & $^1B_1  (n \ra \pi^*)$ & V & 87 & 0. & 4.26 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
154 & & $^1A_2  (n \ra \pi^*)$ & V & 91 & & 5.55 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
155 & & $^1B_2   (n \ra 3s)$ & R & 90 & 0.003 & 6.34 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
156 & & $^1B_2   (\pi \ra \pi^*)$ & V & 86 & 0.047 & 6.54 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
157 & & $^1B_2   (n \ra 3p)$ & R & 91 & 0.018 & 6.98 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
158 & & $^1A_1  (n \ra 3p)$ & R & 91 & 0.003 & 7.02 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
159 & & $^1A_1  (\pi \ra \pi^*)$ & V & 90 & 0.320 & 8.28 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
160 & & $^3B_1  (n \ra \pi^*)$ & V & 96 & & 3.93 & CCSDT/AVTZ & Y \\
161 & & $^3B_2  (\pi \ra \pi^*)$ & V & 97 & & 4.88 & CCSDT/AVTZ & Y \\
162 & & $^3A_2  (n \ra \pi^*)$ & V & 97 & & 5.35 & CCSDT/AVTZ & Y \\
163 & & $^3A_1  (\pi \ra \pi^*)$ & V & 98 & & 6.79 & CCSDT/AVTZ & Y \\
164 & Cyclopropenethione & $^1A_2  (n \ra \pi^*)$ & V & 89 & & 3.41 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
165 & & $^1B_1   (n \ra \pi^*)$ & V & 84 & 0. & 3.45 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
166 & & $^1B_2   (\pi \ra \pi^*)$ & V & 83 & 0.007 & 4.60 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
167 & & $^1B_2   (n \ra 3s)$ & R & 91 & 0.048 & 5.34 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
168 & & $^1A_1  (\pi \ra \pi^*)$ & V & 89 & 0.228 & 5.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
169 & & $^1B_2  (n \ra 3p)$ & R & 91 & 0.084 & 5.92 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
170 & & $^3A_2  (n \ra \pi^*)$ & V & 97 & & 3.28 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
171 & & $^3B_1  (n \ra \pi^*)$ & V & 94 & & 3.32 & CCSDT/AVTZ & Y \\
172 & & $^3B_2  (\pi \ra \pi^*)$ & V & 96 & & 4.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
173 & & $^3A_1  (\pi \ra \pi^*)$ & V & 98 & & 4.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
174 & Diacetylene & $^1\Sigma_u^-  (\pi \ra \pi^*)$ & V & 94 & & 5.33 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
175 & & $^1\Delta_u  (\pi \ra \pi^*)$ & V & 94 & & 5.61 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
176 & & $^3\Sigma_u^+  (\pi \ra \pi^*)$ & V & 98 & & 4.10 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
177 & & $^3\Delta_u  (\pi \ra \pi^*)$ & V & 98 & & 4.78 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
178 & Diazirine & $^1B_1   (n \ra \pi^*)$ & V & 92 & 0.002 & 4.09 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
179 & & $^1B_2   (\si \ra \pi^*)$ & V & 90 & & 7.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
180 & & $^1A_2  (n \ra 3s)$ & R & 93 & 0. & 7.44 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
181 & & $^1A_1  (n \ra 3p)$ & R & 93 & 0.132 & 8.03 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
182 & & $^3B_1  (n \ra \pi^*)$ & V & 98 & & 3.49 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
183 & & $^3B_2  (\pi \ra \pi^*)$ & V & 98 & & 5.06 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
184 & & $^3A_2  (n \ra \pi^*)$ & V & 98 & & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
185 & & $^3A_1  (n \ra 3p)$ & R & 98 & & 6.81 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
186 & Diazomethane & $^1A_2  (\pi \ra \pi^*)$ & V & 90 & & 3.14 & exFCI/AVTZ & Y \\
187 &                               & $^1B_1  (\pi \ra 3s)$ & R & 93 & 0.016 & 5.54 & exFCI/AVTZ & Y \\
188 &                               & $^1A_1  (\pi \ra \pi^*)$ & V & 91 & 0.234 & 5.90 & exFCI/AVTZ & Y \\
189 &                               & $^3A_2  (\pi \ra \pi^*)$ & V & 97 & & 2.79 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
190 &                               & $^3A_1  (\pi \ra \pi^*)$ & V & 98 & & 4.05 & exFCI/AVTZ & Y \\
191 &                               & $^3B_1  p3s $ & R & 98 & & 5.35 & exFCI/AVTZ & Y \\
192 &                               & $^3A_1  (\pi \ra 3p)$ & R & 98 & & 6.82 & exFCI/AVTZ & Y \\
193 &                               & $^1A'' [F] (\pi \ra \pi^*)$ & V & 87 & 0. & 0.71 & exFCI/AVTZ & Y \\
149 & Cyclopropene & $^1B_1 (\sigma \ra \pi^*)$ & V & 92 & 0.001 & 6.68 & CCSDT/AVTZ & Y \\
150 & & $^1B_2 (\pi \ra \pi^*)$ & V & 95 & 0.071 & 6.79 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
151 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 4.38 & FCI/AVTZ & Y \\
152 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 6.45 & FCI/AVTZ & Y \\
153 & Cyclopropenone & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0. & 4.26 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
154 & & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 5.55 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
155 & & $^1B_2 (n \ra 3s)$ & R & 90 & 0.003 & 6.34 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
156 & & $^1B_2 (\pi \ra \pi^*)$ & V & 86 & 0.047 & 6.54 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
157 & & $^1B_2 (n \ra 3p)$ & R & 91 & 0.018 & 6.98 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
158 & & $^1A_1 (n \ra 3p)$ & R & 91 & 0.003 & 7.02 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
159 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.320 & 8.28 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
160 & & $^3B_1 (n \ra \pi^*)$ & V & 96 & & 3.93 & CCSDT/AVTZ & Y \\
161 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 4.88 & CCSDT/AVTZ & Y \\
162 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 5.35 & CCSDT/AVTZ & Y \\
163 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 6.79 & CCSDT/AVTZ & Y \\
164 & Cyclopropenethione & $^1A_2 (n \ra \pi^*)$ & V & 89 & & 3.41 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
165 & & $^1B_1 (n \ra \pi^*)$ & V & 84 & 0. & 3.45 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
166 & & $^1B_2 (\pi \ra \pi^*)$ & V & 83 & 0.007 & 4.60 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
167 & & $^1B_2 (n \ra 3s)$ & R & 91 & 0.048 & 5.34 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
168 & & $^1A_1 (\pi \ra \pi^*)$ & V & 89 & 0.228 & 5.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
169 & & $^1B_2 (n \ra 3p)$ & R & 91 & 0.084 & 5.92 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
170 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 3.28 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
171 & & $^3B_1 (n \ra \pi^*)$ & V & 94 & & 3.32 & CCSDT/AVTZ & Y \\
172 & & $^3B_2 (\pi \ra \pi^*)$ & V & 96 & & 4.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
173 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
174 & Diacetylene & $^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 94 & & 5.33 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
175 & & $^1\Delta_u (\pi \ra \pi^*)$ & V & 94 & & 5.61 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
176 & & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 98 & & 4.10 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
177 & & $^3\Delta_u (\pi \ra \pi^*)$ & V & 98 & & 4.78 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
178 & Diazirine & $^1B_1 (n \ra \pi^*)$ & V & 92 & 0.002 & 4.09 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
179 & & $^1B_2 (\sigma \ra \pi^*)$ & V & 90 & & 7.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
180 & & $^1A_2 (n \ra 3s)$ & R & 93 & 0. & 7.44 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
181 & & $^1A_1 (n \ra 3p)$ & R & 93 & 0.132 & 8.03 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
182 & & $^3B_1 (n \ra \pi^*)$ & V & 98 & & 3.49 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
183 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 5.06 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
184 & & $^3A_2 (n \ra \pi^*)$ & V & 98 & & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
185 & & $^3A_1 (n \ra 3p)$ & R & 98 & & 6.81 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
186 & Diazomethane & $^1A_2 (\pi \ra \pi^*)$ & V & 90 & & 3.14 & FCI/AVTZ & Y \\
187 & & $^1B_1 (\pi \ra 3s)$ & R & 93 & 0.016 & 5.54 & FCI/AVTZ & Y \\
188 & & $^1A_1 (\pi \ra \pi^*)$ & V & 91 & 0.234 & 5.90 & FCI/AVTZ & Y \\
189 & & $^3A_2 (\pi \ra \pi^*)$ & V & 97 & & 2.79 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
190 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.05 & FCI/AVTZ & Y \\
191 & & $^3B_1 (\pi \ra 3s) $ & R & 98 & & 5.35 & FCI/AVTZ & Y \\
192 & & $^3A_1 (\pi \ra 3p)$ & R & 98 & & 6.82 & FCI/AVTZ & Y \\
193 & & $^1A'' [F] (\pi \ra \pi^*)$ & V & 87 & 0. & 0.71 & FCI/AVTZ & Y \\
194 & Difluorodiazirine & $^1B_1 (n \ra \pi^*)$ & V & 93 & 0.002 & 3.74 & CCSDT/AVTZ & Y \\
195 & & $^1A_2 (\pi \ra \pi^*)$ & V & 91 & & 7.00 & CCSDT/AVTZ & Y \\
196 & & $^1B_2 (\pi \ra \pi^*)$ & V & 93 & 0.026 & 8.52 & CCSDT/AVTZ & Y \\
197 & & $^3B_1 (n \ra \pi^*)$ & V & 98 & & 3.03 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
198 & & $^3B_2  (\pi \ra \pi^*)$ & V & 98 & & 5.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
198 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 5.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
199 & & $^3A_2 (\pi \ra \pi^*)$ & V & 98 & & 5.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
200 & Dinitrogen & $^1\Pi_g   (n \ra \pi^*)$ & V & 92 & & 9.34 & exFCI/AVTZ & Y \\
201 &                               & $^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 97 & & 9.88 & exFCI/AVTZ & Y \\
202 &                               & $^1\Delta_u   (\pi \ra \pi^*)$ & V & 95 & 0. & 10.29 & exFCI/AVTZ & Y \\
203 &                               & $^1\Sigma_g^+ n.d.$ & R & 92 & & 12.98 & exFCI/AVTZ & Y \\
204 &                               & $^1\Pi_u   n.d.$ & R & 82 & 0.458 & 13.03 & exFCI/AVTZ & Y \\
205 &                               & $^1\Sigma_u^+ n.d.$ & R & 92 & 0.296 & 13.09 & exFCI/AVTZ & Y \\
206 &                               & $^1\Pi_u  n.d.$ & R & 87 & 0. & 13.46 & exFCI/AVTZ & Y \\
207 &                               & $^3\Sigma_u^+  (\pi \ra \pi^*)$ & V & 99 & & 7.70 & exFCI/AVTZ & Y \\
208 &                               & $^3\Pi_g  (n \ra \pi^*)$ & V & 98 & & 8.01 & exFCI/AVTZ & Y \\
209 &                               & $^3\Delta_u  (\pi \ra \pi^*)$ & V & 99 & & 8.87 & exFCI/AVTZ & Y \\
210 &                               & $^3\Sigma_u^-  (\pi \ra \pi^*)$ & V & 98 & & 9.66 & exFCI/AVTZ & Y \\
211 & Ethylene & $^1B_{3u}   p3s $ & R & 95 & 0.078 & 7.39 & exFCI/AVTZ & Y \\
212 &                               & $^1B_{1u}   (\pi \ra \pi^*)$ & V & 95 & 0.346 & 7.93 & exFCI/AVTZ & Y \\
213 &                               & $^1B_{1g}   (\pi \ra 3p)$ & R & 95 & & 8.08 & exFCI/AVTZ & Y \\
214 & & $^1A_g (\text{double})$ & V & 20 & & 12.92 & exFCI/AVTZ & Y \\
215 &                               & $^3B_{1u}   (\pi \ra \pi^*)$ & V & 99 & & 4.54 & exFCI/AVTZ & Y \\
216 &                               & $^3B_{3u}   p3s $ & R & 98 & & 7.23 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
217 &                               & $^3B_{1g}   (\pi \ra 3p)$ & R & 98 & & 7.98 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
218 & Formaldehyde & $^1A_2  (n \ra \pi^*)$ & V & 91 & & 3.98 & exFCI/AVTZ & Y \\
219 &                               & $^1B_2  (n \ra 3s)$ & R & 91 & 0.021 & 7.23 & exFCI/AVTZ & Y \\
220 &                               & $^1B_2  (n \ra 3p)$ & R & 92 & 0.037 & 8.13 & exFCI/AVTZ & Y \\
221 &                               & $^1A_1  (n \ra 3p)$ & R & 91 & 0.052 & 8.23 & exFCI/AVTZ & Y \\
222 &                               & $^1A_2  (n \ra 3p)$ & R & 91 & & 8.67 & exFCI/AVTZ & Y \\
223 &                               & $^1B_1  n.d.$ & V & 90 & 0.001 & 9.22 & exFCI/AVTZ & Y \\
224 &                               & $^1A_1  (\pi \ra \pi^*)$ & V & 90 & 0.135 & 9.43 & exFCI/AVTZ & Y \\
225 & & $^1A_1  (\text{double})$ & V & 5 & n.d. & 10.35 & exFCI/AVTZ & Y \\
226 &                               & $^3A_2  (n \ra \pi^*)$ & V & 98 & & 3.58 & exFCI/AVTZ & Y \\
227 &                               & $^3A_1  (\pi \ra \pi^*)$ & V & 99 & & 6.06 & exFCI/AVTZ & Y \\
228 &                               & $^3B_2  (n \ra 3s)$ & R & 97 & & 7.06 & exFCI/AVTZ & Y \\
229 &                               & $^3B_2  (n \ra 3p)$ & R & 97 & & 7.94 & exFCI/AVTZ & Y \\
230 &                               & $^3A_1  (n \ra 3p)$ & R & 97 & & 8.10 & exFCI/AVTZ & Y \\
231 &                               & $^3B_1  n.d.$ & R & 97 & & 8.42 & exFCI/AVTZ & Y \\
232 &                               & $^1A^" [F] (n \ra \pi^*)$ & V & 87 & 0. & 2.80 & exFCI/AVTZ & Y \\
233 & Formamide & $^1A''  (n \ra \pi^*)$ & V & 90 & 0. & 5.65 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
234 & & $^1A'   (n \ra 3s)$ & R & 88 & 0.001 & 6.77 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N \\
235 & & $^1A'   (n \ra 3p)$ & R & 89 & 0.111 & 7.38 & CCSDT/AVTZ & N \\
236 & & $^1A'   (\pi \ra \pi^*)$ & V & 89 & 0.251 & 7.63 & exFCI/AVTZ & N \\
237 &                               & $^3A''  (n \ra \pi^*)$ & V & 97 & & 5.38 & exFCI/AVDZ + [CC3/AVTZ - CCS3/AVDZ] & Y \\
238 &                               & $^3A'  (\pi \ra \pi^*)$ & V & 98 & & 5.81 & exFCI/AVDZ + [CC3/AVTZ - CCS3/AVDZ] & Y \\
239 & Formylfluoride & $^1A''   (n \ra \pi^*)$ & V & 91 & & 5.96 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
240 & & $^3A" (n \ra \pi^*)$ & V & 98 & 0.001 & 5.63 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
241 & Furan & $^1A_2  (\pi \ra 3s)$ & R & 93 & & 6.09 & CCSDT/AVTZ & Y \\
242 & & $^1B_2  (\pi \ra \pi^*)$ & V & 93 & 0.163 & 6.37 & CCSDT/AVTZ & Y \\
243 & & $^1A_1   (\pi \ra \pi^*)$ & V & 92 & 0. & 6.56 & CCSDT/AVTZ & Y \\
244 & & $^1B_1   (\pi \ra 3p)$ & R & 93 & 0.038 & 6.64 & CCSDT/AVTZ & Y \\
245 & & $^1A_2   (\pi \ra 3p)$ & R & 93 & & 6.81 & CCSDT/AVTZ & Y \\
246 & & $^1B_2  (\pi \ra 3p)$ & R & 93 & 0.007 & 7.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
247 & & $^3B_2  (\pi \ra \pi^*)$ & V & 98 & & 4.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
248 & & $^3A_1  (\pi \ra \pi^*)$ & V & 98 & & 5.46 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
249 & & $^3A_2  (\pi \ra 3s)$ & R & 97 & & 6.02 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
250 & & $^3B_1  (\pi \ra 3p)$ & R & 97 & & 6.59 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
251 & Glyoxal & $^1A_u  (n \ra \pi^*)$ & V & 91 & 0. & 2.88 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
252 & & $^1B_g  (n \ra \pi^*)$ & V & 88 & & 4.24 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
253 & & $^1A_g (\text{double})$ & V & 0 & 0. & 5.61 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
254 & & $^1B_g   (n \ra \pi^*)$ & V & 83 & & 6.57 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
255 & & $^1B_u   (n \ra 3p)$ & R & 91 & 0.095 & 7.71 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
256 & & $^3A_u  (n \ra \pi^*)$ & V & 97 & & 2.49 & CCSDT/AVTZ & Y \\
257 & & $^3B_g  (n \ra \pi^*)$ & V & 97 & & 3.89 & CCSDT/AVTZ & Y \\
258 & & $^3B_u  (\pi \ra \pi^*)$ & V & 98 & & 5.15 & CCSDT/AVTZ & Y \\
259 & & $^3A_g  (\pi \ra \pi^*)$ & V & 98 & & 6.30 & CCSDT/AVTZ & Y \\
260 & HCCl & $^1A" (\si \ra \pi^*)$ & V & 94 & 0.003 & 1.98 & exFCI/AVTZ & Y \\
261 & HCF & $^1A" (\si \ra \pi^*)$ & V & 95 & 0.006 & 2.49 & exFCI/AVTZ & Y \\
262 & HCP & $^1\Sigma^-  (\pi \ra \pi^*)$ & V & 94 & & 4.84 & exFCI/AVTZ & Y \\
263 & & $^1\Delta (\pi \ra \pi^*)$ & V & 94 & & 5.15 & exFCI/AVTZ & Y \\
264 & & $^3\Sigma^+  (\pi \ra \pi^*)$ & V & 98 & & 3.47 & exFCI/AVTZ & Y \\
265 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 4.22 & exFCI/AVTZ & Y \\
266 & Hexatriene & $^1B_u   (\pi \ra \pi^*)$ & V & 92 & 1.115 & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
200 & Dinitrogen & $^1\Pi_g (n \ra \pi^*)$ & V & 92 & & 9.34 & FCI/AVTZ & Y \\
201 & & $^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 97 & & 9.88 & FCI/AVTZ & Y \\
202 & & $^1\Delta_u (\pi \ra \pi^*)$ & V & 95 & 0. & 10.29 & FCI/AVTZ & Y \\
203 & & $^1\Sigma_g^+ (\text{n.d.})$ & R & 92 & & 12.98 & FCI/AVTZ & Y \\
204 & & $^1\Pi_u (\text{n.d.})$ & R & 82 & 0.458 & 13.03 & FCI/AVTZ & Y \\
205 & & $^1\Sigma_u^+ (\text{n.d.})$ & R & 92 & 0.296 & 13.09 & FCI/AVTZ & Y \\
206 & & $^1\Pi_u (\text{n.d.})$ & R & 87 & 0. & 13.46 & FCI/AVTZ & Y \\
207 & & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 99 & & 7.70 & FCI/AVTZ & Y \\
208 & & $^3\Pi_g (n \ra \pi^*)$ & V & 98 & & 8.01 & FCI/AVTZ & Y \\
209 & & $^3\Delta_u (\pi \ra \pi^*)$ & V & 99 & & 8.87 & FCI/AVTZ & Y \\
210 & & $^3\Sigma_u^- (\pi \ra \pi^*)$ & V & 98 & & 9.66 & FCI/AVTZ & Y \\
211 & Ethylene & $^1B_{3u} p3s $ & R & 95 & 0.078 & 7.39 & FCI/AVTZ & Y \\
212 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 95 & 0.346 & 7.93 & FCI/AVTZ & Y \\
213 & & $^1B_{1g} (\pi \ra 3p)$ & R & 95 & & 8.08 & FCI/AVTZ & Y \\
214 & & $^1A_g (\text{double})$ & V & 20 & & 12.92 & FCI/AVTZ & Y \\
215 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 99 & & 4.54 & FCI/AVTZ & Y \\
216 & & $^3B_{3u} p3s $ & R & 98 & & 7.23 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
217 & & $^3B_{1g} (\pi \ra 3p)$ & R & 98 & & 7.98 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
218 & Formaldehyde & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 3.98 & FCI/AVTZ & Y \\
219 & & $^1B_2 (n \ra 3s)$ & R & 91 & 0.021 & 7.23 & FCI/AVTZ & Y \\
220 & & $^1B_2 (n \ra 3p)$ & R & 92 & 0.037 & 8.13 & FCI/AVTZ & Y \\
221 & & $^1A_1 (n \ra 3p)$ & R & 91 & 0.052 & 8.23 & FCI/AVTZ & Y \\
222 & & $^1A_2 (n \ra 3p)$ & R & 91 & & 8.67 & FCI/AVTZ & Y \\
223 & & $^1B_1 (\text{n.d.})$ & V & 90 & 0.001 & 9.22 & FCI/AVTZ & Y \\
224 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.135 & 9.43 & FCI/AVTZ & Y \\
225 & & $^1A_1 (\text{double})$ & V & 5 & (\text{n.d.}) & 10.35 & FCI/AVTZ & Y \\
226 & & $^3A_2 (n \ra \pi^*)$ & V & 98 & & 3.58 & FCI/AVTZ & Y \\
227 & & $^3A_1 (\pi \ra \pi^*)$ & V & 99 & & 6.06 & FCI/AVTZ & Y \\
228 & & $^3B_2 (n \ra 3s)$ & R & 97 & & 7.06 & FCI/AVTZ & Y \\
229 & & $^3B_2 (n \ra 3p)$ & R & 97 & & 7.94 & FCI/AVTZ & Y \\
230 & & $^3A_1 (n \ra 3p)$ & R & 97 & & 8.10 & FCI/AVTZ & Y \\
231 & & $^3B_1 (\text{n.d.})$ & R & 97 & & 8.42 & FCI/AVTZ & Y \\
232 & & $^1A^" [F] (n \ra \pi^*)$ & V & 87 & 0. & 2.80 & FCI/AVTZ & Y \\
233 & Formamide & $^1A'' (n \ra \pi^*)$ & V & 90 & 0. & 5.65 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
234 & & $^1A' (n \ra 3s)$ & R & 88 & 0.001 & 6.77 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N \\
235 & & $^1A' (n \ra 3p)$ & R & 89 & 0.111 & 7.38 & CCSDT/AVTZ & N \\
236 & & $^1A' (\pi \ra \pi^*)$ & V & 89 & 0.251 & 7.63 & FCI/AVTZ & N \\
237 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 5.38 & FCI/AVDZ + [CC3/AVTZ - CCS3/AVDZ] & Y \\
238 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.81 & FCI/AVDZ + [CC3/AVTZ - CCS3/AVDZ] & Y \\
239 & Formylfluoride & $^1A'' (n \ra \pi^*)$ & V & 91 & & 5.96 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
240 & & $^3A" (n \ra \pi^*)$ & V & 98 & 0.001 & 5.63 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
241 & Furan & $^1A_2 (\pi \ra 3s)$ & R & 93 & & 6.09 & CCSDT/AVTZ & Y \\
242 & & $^1B_2 (\pi \ra \pi^*)$ & V & 93 & 0.163 & 6.37 & CCSDT/AVTZ & Y \\
243 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0. & 6.56 & CCSDT/AVTZ & Y \\
244 & & $^1B_1 (\pi \ra 3p)$ & R & 93 & 0.038 & 6.64 & CCSDT/AVTZ & Y \\
245 & & $^1A_2 (\pi \ra 3p)$ & R & 93 & & 6.81 & CCSDT/AVTZ & Y \\
246 & & $^1B_2 (\pi \ra 3p)$ & R & 93 & 0.007 & 7.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
247 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 4.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
248 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 5.46 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
249 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 6.02 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
250 & & $^3B_1 (\pi \ra 3p)$ & R & 97 & & 6.59 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
251 & Glyoxal & $^1A_u (n \ra \pi^*)$ & V & 91 & 0. & 2.88 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
252 & & $^1B_g (n \ra \pi^*)$ & V & 88 & & 4.24 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
253 & & $^1A_g (\text{double})$ & V & 0 & 0. & 5.61 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
254 & & $^1B_g (n \ra \pi^*)$ & V & 83 & & 6.57 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
255 & & $^1B_u (n \ra 3p)$ & R & 91 & 0.095 & 7.71 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
256 & & $^3A_u (n \ra \pi^*)$ & V & 97 & & 2.49 & CCSDT/AVTZ & Y \\
257 & & $^3B_g (n \ra \pi^*)$ & V & 97 & & 3.89 & CCSDT/AVTZ & Y \\
258 & & $^3B_u (\pi \ra \pi^*)$ & V & 98 & & 5.15 & CCSDT/AVTZ & Y \\
259 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 6.30 & CCSDT/AVTZ & Y \\
260 & HCCl & $^1A" (\sigma \ra \pi^*)$ & V & 94 & 0.003 & 1.98 & FCI/AVTZ & Y \\
261 & HCF & $^1A" (\sigma \ra \pi^*)$ & V & 95 & 0.006 & 2.49 & FCI/AVTZ & Y \\
262 & HCP & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 94 & & 4.84 & FCI/AVTZ & Y \\
263 & & $^1\Delta (\pi \ra \pi^*)$ & V & 94 & & 5.15 & FCI/AVTZ & Y \\
264 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 3.47 & FCI/AVTZ & Y \\
265 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 4.22 & FCI/AVTZ & Y \\
266 & Hexatriene & $^1B_u (\pi \ra \pi^*)$ & V & 92 & 1.115 & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
267 & & $^1A_g (\pi \ra \pi^*)$ & V & 65 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
268 & & $^1A_u   (\pi \ra 3s)$ & R & 93 & 0.009 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
268 & & $^1A_u (\pi \ra 3s)$ & R & 93 & 0.009 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
269 & & $^1B_g (\pi \ra 3p)$ & R & 93 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
270 & & $^3B_u   (\pi \ra \pi^*)$ & V & 97 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
270 & & $^3B_u (\pi \ra \pi^*)$ & V & 97 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
271 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
272 & HPO & $^1A'' (n \ra \pi^*)$ & V & 90 & 0.003 & 2.47 & exFCI/AVTZ & Y \\
273 & HPS & $^1A'' (n \ra \pi^*)$ & V & 90 & 0.001 & 1.59 & exFCI/AVTZ & Y \\
274 & HSiF & $^1A'' (\si \ra \pi^*)$ & V & 93 & 0.024 & 3.05 & exFCI/AVTZ & Y \\
275 & Hydrogen chloride & $^1\Pi  CT$ & CT & 94 & 0.056 & 7.84 & exFCI/AVTZ & Y \\
276 & Hydrogen sulfide  & $^1A_2  (n \ra 3p)$ & R & 94 & & 6.18 & exFCI/AVTZ & Y \\
277 &                               & $^1B_1  (n \ra 3p)$ & R & 94 & 0.063 & 6.24 & exFCI/AVTZ & Y \\
278 &                               & $^3A_2  (n \ra 3p)$ & R & 98 & & 5.81 & exFCI/AVTZ & Y \\
279 &                               & $^3B_1  (n \ra 3p)$ & R & 98 & & 5.88 & exFCI/AVTZ & Y \\
280 & Imidazole & $^1A''  (\pi \ra 3s)$ & R & 93 & 0.001 & 5.71 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
281 & & $^1A'  (\pi \ra \pi^*)$ & V & 89 & 0.124 & 6.41 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
282 & & $^1A''  (n \ra \pi^*)$ & V & 93 & 0.028 & 6.50 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
283 & & $^1A'  (\pi \ra 3p)$ & R & 88 & 0.035 & 6.83 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
284 & & $^3A'  (\pi \ra \pi^*)$ & V & 98 & & 4.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
285 & & $^3A''  (\pi \ra 3s)$ & R & 97 & & 5.66 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
286 & & $^3A'  (\pi \ra \pi^*)$ & V & 97 & & 5.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
287 & & $^3A''  (n \ra \pi^*)$ & V & 97 & & 6.31 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
288 & Isobutene & $^1B_1  (\pi \ra 3s)$ & R & 94 & 0.006 & 6.46 & CCSDT/AVTZ & Y \\
289 & & $^1A_1  (\pi \ra 3p)$ & R & 94 & 0.228 & 7.01 & CCSDT/AVTZ & Y \\
290 & & $^3A_1  (\pi \ra \pi^*)$ & V & 98 & & 4.53 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
291 & Ketene & $^1A_2  (\pi \ra \pi^*)$ & V & 91 & & 3.85 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
292 &                               & $^1B_1  (n \ra 3s)$ & R & 93 & 0.035 & 6.01 & exFCI/AVTZ & Y \\
272 & HPO & $^1A'' (n \ra \pi^*)$ & V & 90 & 0.003 & 2.47 & FCI/AVTZ & Y \\
273 & HPS & $^1A'' (n \ra \pi^*)$ & V & 90 & 0.001 & 1.59 & FCI/AVTZ & Y \\
274 & HSiF & $^1A'' (\sigma \ra \pi^*)$ & V & 93 & 0.024 & 3.05 & FCI/AVTZ & Y \\
275 & Hydrogen chloride & $^1\Pi $ & CT & 94 & 0.056 & 7.84 & FCI/AVTZ & Y \\
276 & Hydrogen sulfide & $^1A_2 (n \ra 3p)$ & R & 94 & & 6.18 & FCI/AVTZ & Y \\
277 & & $^1B_1 (n \ra 3p)$ & R & 94 & 0.063 & 6.24 & FCI/AVTZ & Y \\
278 & & $^3A_2 (n \ra 3p)$ & R & 98 & & 5.81 & FCI/AVTZ & Y \\
279 & & $^3B_1 (n \ra 3p)$ & R & 98 & & 5.88 & FCI/AVTZ & Y \\
280 & Imidazole & $^1A'' (\pi \ra 3s)$ & R & 93 & 0.001 & 5.71 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
281 & & $^1A' (\pi \ra \pi^*)$ & V & 89 & 0.124 & 6.41 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
282 & & $^1A'' (n \ra \pi^*)$ & V & 93 & 0.028 & 6.50 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
283 & & $^1A' (\pi \ra 3p)$ & R & 88 & 0.035 & 6.83 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
284 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 4.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
285 & & $^3A'' (\pi \ra 3s)$ & R & 97 & & 5.66 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
286 & & $^3A' (\pi \ra \pi^*)$ & V & 97 & & 5.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
287 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 6.31 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
288 & Isobutene & $^1B_1 (\pi \ra 3s)$ & R & 94 & 0.006 & 6.46 & CCSDT/AVTZ & Y \\
289 & & $^1A_1 (\pi \ra 3p)$ & R & 94 & 0.228 & 7.01 & CCSDT/AVTZ & Y \\
290 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.53 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
291 & Ketene & $^1A_2 (\pi \ra \pi^*)$ & V & 91 & & 3.85 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
292 & & $^1B_1 (n \ra 3s)$ & R & 93 & 0.035 & 6.01 & FCI/AVTZ & Y \\
293 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0.154 & 7.25 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
294 &                               & $^1A_2  (\pi \ra 3p)$ & R & 94 & & 7.18 & exFCI/AVTZ & Y \\
295 &                               & $^3A_2  (n \ra \pi^*)$ & V & 91 & & 3.77 & exFCI/AVTZ & Y \\
296 &                               & $^3A_1  (\pi \ra \pi^*)$ & V & 98 & & 5.61 & exFCI/AVTZ & Y \\
297 &                               & $^3B_1  (n \ra 3p)$ & R & 98 & & 5.79 & exFCI/AVTZ & Y \\
298 &                               & $^3A_2  (\pi \ra 3p)$ & R & 94 & & 7.12 & exFCI/AVTZ & Y \\
299 &                               & $^1A^" [F] (\pi \ra \pi^*)$ & V & 87 & 0. & 1.00 & exFCI/AVTZ & Y \\
300 & Maleimide & $^1B_1   (n \ra \pi^*)$ & V & 87 & 0. & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
294 & & $^1A_2 (\pi \ra 3p)$ & R & 94 & & 7.18 & FCI/AVTZ & Y \\
295 & & $^3A_2 (n \ra \pi^*)$ & V & 91 & & 3.77 & FCI/AVTZ & Y \\
296 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 5.61 & FCI/AVTZ & Y \\
297 & & $^3B_1 (n \ra 3p)$ & R & 98 & & 5.79 & FCI/AVTZ & Y \\
298 & & $^3A_2 (\pi \ra 3p)$ & R & 94 & & 7.12 & FCI/AVTZ & Y \\
299 & & $^1A^" [F] (\pi \ra \pi^*)$ & V & 87 & 0. & 1.00 & FCI/AVTZ & Y \\
300 & Maleimide & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0. & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
301 & & $^1A_2 (n \ra \pi^*)$ & V & 85 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
302 & & $^1B_2   (\pi \ra \pi^*)$ & V & 88 & 0.025 & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
303 & & $^1B_2   (\pi \ra \pi^*)$ & V & 89 & 0.373 & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
304 & & $^1B_2   (n \ra 3s)$ & R & 89 & 0.034 & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
305 & & $^3B_1   (n \ra \pi^*)$ & V & 96 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
306 & & $^3B_2  (\pi \ra \pi^*)$ & V & 98 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
307 & & $^3B_2  (\pi \ra \pi^*)$ & V & 96 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
302 & & $^1B_2 (\pi \ra \pi^*)$ & V & 88 & 0.025 & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
303 & & $^1B_2 (\pi \ra \pi^*)$ & V & 89 & 0.373 & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
304 & & $^1B_2 (n \ra 3s)$ & R & 89 & 0.034 & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
305 & & $^3B_1 (n \ra \pi^*)$ & V & 96 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
306 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
307 & & $^3B_2 (\pi \ra \pi^*)$ & V & 96 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
308 & & $^3A_2 (n \ra \pi^*)$ & V & 96 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
309 & Methanimine & $^1A^"  (n \ra \pi^*)$ & V & 90 & 0.003 & 5.23 & exFCI/AVTZ & Y \\
310 &                               & $^3A^"  (n \ra \pi^*)$ & V & 98 & & 4.65 & exFCI/AVTZ & Y \\
311 & Methylenecyclopropene & $^1B_2  (\pi \ra \pi^*)$ & V & 85 & 0.011 & 4.28 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
312 & & $^1B_1  (\pi \ra 3s)$ & R & 93 & 0.005 & 5.44 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
313 & & $^1A_2  (\pi \ra 3p)$ & R & 93 & & 5.96 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
309 & Methanimine & $^1A^" (n \ra \pi^*)$ & V & 90 & 0.003 & 5.23 & FCI/AVTZ & Y \\
310 & & $^3A^" (n \ra \pi^*)$ & V & 98 & & 4.65 & FCI/AVTZ & Y \\
311 & Methylenecyclopropene & $^1B_2 (\pi \ra \pi^*)$ & V & 85 & 0.011 & 4.28 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
312 & & $^1B_1 (\pi \ra 3s)$ & R & 93 & 0.005 & 5.44 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
313 & & $^1A_2 (\pi \ra 3p)$ & R & 93 & & 5.96 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
314 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0.224 & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & N \\
315 & & $^3B_2  (\pi \ra \pi^*)$ & V & 97 & & 3.49 & CCSDT/AVTZ & Y \\
315 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 3.49 & CCSDT/AVTZ & Y \\
316 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.74 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
317 & Naphthalene & $^1B_{3u}   (\pi \ra \pi^*)$ & V & 85 & 0. & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
318 & & $^1B_{2u}   (\pi \ra \pi^*)$ & V & 90 & 0.067 & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
317 & Naphthalene & $^1B_{3u} (\pi \ra \pi^*)$ & V & 85 & 0. & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
318 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 90 & 0.067 & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
319 & & $^1A_u (\pi \ra 3s)$ & R & 92 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
320 & & $^1B_{1g}   (\pi \ra \pi^*)$ & V & 84 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
320 & & $^1B_{1g} (\pi \ra \pi^*)$ & V & 84 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
321 & & $^1A_g (\pi \ra \pi^*)$ & V & 83 & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
322 & & $^1B_{3g}   (\pi \ra 3p)$ & R & 92 & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
323 & & $^1B_{2g}   (\pi \ra 3p)$ & R & 92 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
324 & & $^1B_{3u}   (\pi \ra \pi^*)$ & V & 90 & n.d. & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
325 & & $^1B_{1u}   (\pi \ra 3s)$ & R & 91 & n.d. & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
326 & & $^1B_{2u}   (\pi \ra \pi^*)$ & V & 90 & n.d. & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
327 & & $^1B_{1g}   (\pi \ra \pi^*)$ & V & 87 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
322 & & $^1B_{3g} (\pi \ra 3p)$ & R & 92 & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
323 & & $^1B_{2g} (\pi \ra 3p)$ & R & 92 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
324 & & $^1B_{3u} (\pi \ra \pi^*)$ & V & 90 & (\text{n.d.}) & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
325 & & $^1B_{1u} (\pi \ra 3s)$ & R & 91 & (\text{n.d.}) & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
326 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 90 & (\text{n.d.}) & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
327 & & $^1B_{1g} (\pi \ra \pi^*)$ & V & 87 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
328 & & $^1A_g (\pi \ra \pi^*)$ & V & 71 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
329 & & $^3B_{2u}   (\pi \ra \pi^*)$ & V & 97 & & 3.17 & CC3/AVTZ & N \\
330 & & $^3B_{3u}   (\pi \ra \pi^*)$ & V & 96 & & 4.16 & CC3/AVTZ & N \\
331 & & $^3B_{1g}   (\pi \ra \pi^*)$ & V & 97 & & 4.48 & CC3/AVTZ & N \\
332 & & $^3B_{2u}   (\pi \ra \pi^*)$ & V & 96 & & 4.64 & CC3/AVTZ & N \\
333 & & $^3B_{3u}   (\pi \ra \pi^*)$ & V & 97 & & 4.95 & CC3/AVTZ & N \\
329 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 97 & & 3.17 & CC3/AVTZ & N \\
330 & & $^3B_{3u} (\pi \ra \pi^*)$ & V & 96 & & 4.16 & CC3/AVTZ & N \\
331 & & $^3B_{1g} (\pi \ra \pi^*)$ & V & 97 & & 4.48 & CC3/AVTZ & N \\
332 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 96 & & 4.64 & CC3/AVTZ & N \\
333 & & $^3B_{3u} (\pi \ra \pi^*)$ & V & 97 & & 4.95 & CC3/AVTZ & N \\
334 & & $^3A_g (\pi \ra \pi^*)$ & V & 97 & & 5.49 & CC3/AVTZ & N \\
335 & & $^3B_{1g}   (\pi \ra \pi^*)$ & V & 95 & & 6.17 & CC3/AVTZ & N \\
335 & & $^3B_{1g} (\pi \ra \pi^*)$ & V & 95 & & 6.17 & CC3/AVTZ & N \\
336 & & $^3A_g (\pi \ra \pi^*)$ & V & 95 & & 6.39 & CC3/AVTZ & N \\
337 & Nitrosomethane & $^1A''   (n \ra \pi^*)$ & V & 93 & 0. & 1.96 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
338 & & $^1A'   (\text{double})$ & V & 2 & 0. & 4.76 & exFCI/AVTZ & Y \\
339 &                               & $^1A'   n.d.$ & R & 90 & 0.006 & 6.29 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
340 &                               & $^3A''   (n \ra \pi^*)$ & V & 98 & & 1.16 & exFCI/AVTZ & Y \\
341 &                               & $^3A'   (\pi \ra \pi^*)$ & V & 98 & & 5.60 & exFCI/AVTZ & Y \\
342 &                               & $^1A''  [F] (n \ra \pi^*)$ & V & 92 & 0. & 1.67 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
343 & Nitroxyl (HNO) & $^1A''   (n \ra \pi^*)$ & V & 93 & 0. & 1.74 & exFCI/AVTZ & Y \\
344 & & $^1A'   (\text{double})$ & V & 0 & 0. & 4.33 & exFCI/AVTZ & Y \\
345 & & $^1A'   n.d.$ & R & 92 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
346 & & $^3A''   (n \ra \pi^*)$ & V & 99 & & 0.88 & exFCI/AVTZ & Y \\
347 & & $^3A'   (\pi \ra \pi^*)$ & V & 98 & & 5.61 & exFCI/AVTZ & Y \\
348 & Octatetraene & $^1B_u   (\pi \ra \pi^*)$ & V & 91 & n.d. & 4.78 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
337 & Nitrosomethane & $^1A'' (n \ra \pi^*)$ & V & 93 & 0. & 1.96 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
338 & & $^1A' (\text{double})$ & V & 2 & 0. & 4.76 & FCI/AVTZ & Y \\
339 & & $^1A' (\text{n.d.})$ & R & 90 & 0.006 & 6.29 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
340 & & $^3A'' (n \ra \pi^*)$ & V & 98 & & 1.16 & FCI/AVTZ & Y \\
341 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.60 & FCI/AVTZ & Y \\
342 & & $^1A'' [F] (n \ra \pi^*)$ & V & 92 & 0. & 1.67 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
343 & Nitroxyl (HNO) & $^1A'' (n \ra \pi^*)$ & V & 93 & 0. & 1.74 & FCI/AVTZ & Y \\
344 & & $^1A' (\text{double})$ & V & 0 & 0. & 4.33 & FCI/AVTZ & Y \\
345 & & $^1A' (\text{n.d.})$ & R & 92 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
346 & & $^3A'' (n \ra \pi^*)$ & V & 99 & & 0.88 & FCI/AVTZ & Y \\
347 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.61 & FCI/AVTZ & Y \\
348 & Octatetraene & $^1B_u (\pi \ra \pi^*)$ & V & 91 & (\text{n.d.}) & 4.78 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
349 & & $^1A_g (\pi \ra \pi^*)$ & V & 63 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
350 & & $^3B_u (\pi \ra \pi^*)$ & V & 97 & & 2.36 & CC3/AVTZ & N \\
351 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 3.73 & CC3/AVTZ & N \\
352 & Propynal & $ ^1A''  (n \ra \pi^*)$ & V & 89 & 0. & 3.80 & CCSDT/AVTZ & Y \\
353 & & $^1A''  (\pi \ra \pi^*)$ & V & 92 & 0. & 5.54 & CCSDT/AVTZ & Y \\
354 & & $^3A''  (n \ra \pi^*)$ & V & 97 & & 3.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
355 & & $^3A'  (\pi \ra \pi^*)$ & V & 98 & & 4.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
356 & Pyrazine & $^1B_{3u}   (n \ra \pi^*)$ & V & 90 & 0.006 & 4.15 & CCSDT/AVTZ & Y \\
357 & & $^1A_u   (n \ra \pi^*)$ & V & 88 & & 4.98 & CCSDT/AVTZ & Y \\
358 & & $^1B_{2u}   (\pi \ra \pi^*)$ & V & 86 & 0.078 & 5.02 & CCSDT/AVTZ & Y \\
359 & & $^1B_{2g}   (n \ra \pi^*)$ & V & 85 & & 5.71 & CCSDT/AVTZ & Y \\
360 & & $^1A_g   (n \ra 3s)$ & R & 91 & & 6.65 & CCSDT/AVTZ & Y \\
361 & & $^1B_{1g}   (n \ra \pi^*)$ & V & 84 & & 6.74 & CCSDT/AVTZ & Y \\
362 & & $^1B_{1u}   (\pi \ra \pi^*)$ & V & 92 & 0.063 & 6.88 & CCSDT/AVTZ & Y \\
363 & & $^1B_{1g}   (\pi \ra 3s)$ & R & 93 & & 7.21 & CCSDT/AVTZ & Y \\
364 & & $^1B_{2u}   (n \ra 3p)$ & R & 90 & 0.037 & 7.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
365 & & $^1B_{1u}   (n \ra 3p)$ & R & 91 & 0.128 & 7.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
366 & & $^1B_{1u}   (\pi \ra \pi^*)$ & V & 90 & 0.285 & 7.98 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
367 & & $^1A_g   (\text{double})$ & V & 12 & & 8.04 & NEVPT2/AVTZ & N \\
368 & & $^1A_g   (\pi \ra \pi^*)$ & V & 71 & & 8.69 & CC3/AVTZ & N \\
369 & & $^3B_{3u}   (n \ra \pi^*)$ & V & 97 & & 3.59 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
370 & & $^3B_{1u}   (\pi \ra \pi^*)$ & V & 98 & & 4.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
371 & & $^3B_{2u}   (\pi \ra \pi^*)$ & V & 97 & & 4.39 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
372 & & $^3A_u   (n \ra \pi^*)$ & V & 96 & & 4.93 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
373 & & $^3B_{2g}   (n \ra \pi^*)$ & V & 97 & & 5.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
374 & & $^3B_{1u}   (\pi \ra \pi^*)$ & V & 97 & & 5.28 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
375 & Pyridazine & $^1B_1  (n \ra \pi^*)$ & V & 89 & 0.005 & 3.83 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
376 & & $^1A_2  (n \ra \pi^*)$ & V & 86 & & 4.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
352 & Propynal & $ ^1A'' (n \ra \pi^*)$ & V & 89 & 0. & 3.80 & CCSDT/AVTZ & Y \\
353 & & $^1A'' (\pi \ra \pi^*)$ & V & 92 & 0. & 5.54 & CCSDT/AVTZ & Y \\
354 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
355 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 4.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
356 & Pyrazine & $^1B_{3u} (n \ra \pi^*)$ & V & 90 & 0.006 & 4.15 & CCSDT/AVTZ & Y \\
357 & & $^1A_u (n \ra \pi^*)$ & V & 88 & & 4.98 & CCSDT/AVTZ & Y \\
358 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 86 & 0.078 & 5.02 & CCSDT/AVTZ & Y \\
359 & & $^1B_{2g} (n \ra \pi^*)$ & V & 85 & & 5.71 & CCSDT/AVTZ & Y \\
360 & & $^1A_g (n \ra 3s)$ & R & 91 & & 6.65 & CCSDT/AVTZ & Y \\
361 & & $^1B_{1g} (n \ra \pi^*)$ & V & 84 & & 6.74 & CCSDT/AVTZ & Y \\
362 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 92 & 0.063 & 6.88 & CCSDT/AVTZ & Y \\
363 & & $^1B_{1g} (\pi \ra 3s)$ & R & 93 & & 7.21 & CCSDT/AVTZ & Y \\
364 & & $^1B_{2u} (n \ra 3p)$ & R & 90 & 0.037 & 7.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
365 & & $^1B_{1u} (n \ra 3p)$ & R & 91 & 0.128 & 7.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
366 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 90 & 0.285 & 7.98 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
367 & & $^1A_g (\text{double})$ & V & 12 & & 8.04 & NEVPT2/AVTZ & N \\
368 & & $^1A_g (\pi \ra \pi^*)$ & V & 71 & & 8.69 & CC3/AVTZ & N \\
369 & & $^3B_{3u} (n \ra \pi^*)$ & V & 97 & & 3.59 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
370 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 98 & & 4.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
371 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 97 & & 4.39 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
372 & & $^3A_u (n \ra \pi^*)$ & V & 96 & & 4.93 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
373 & & $^3B_{2g} (n \ra \pi^*)$ & V & 97 & & 5.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
374 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 97 & & 5.28 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
375 & Pyridazine & $^1B_1 (n \ra \pi^*)$ & V & 89 & 0.005 & 3.83 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
376 & & $^1A_2 (n \ra \pi^*)$ & V & 86 & & 4.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
377 & & $^1A_1 (\pi \ra \pi^*)$ & V & 85 & 0.016 & 5.26 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
378 & & $^1A_2  (n \ra \pi^*)$ & V & 86 & & 5.72 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
379 & & $^1B_2   (n \ra 3s)$ & R & 88 & 0.001 & 6.17 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
380 & & $^1B_1  (n \ra \pi^*)$ & V & 87 & 0.004 & 6.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
381 & & $^1B_2  (\pi \ra \pi^*)$ & V & 90 & 0.010 & 6.75 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
382 & & $^3B_1   (n \ra \pi^*)$ & V & 97 & & 3.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
383 & & $^3A_2   (n \ra \pi^*)$ & V & 96 & & 4.11 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
384 & & $^3B_2  (\pi \ra \pi^*)$ & V & 98 & & 4.34 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
385 & & $^3A_1  (\pi \ra \pi^*)$ & V & 97 & & 4.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
386 & Pyridine & $^1B_1  (n \ra \pi^*)$ & V & 88 & 0.004 & 4.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
387 & & $^1B_2  (\pi \ra \pi^*)$ & V & 86 & 0.028 & 5.14 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
388 & & $^1A_2  (n \ra \pi^*)$ & V & 87 & & 5.40 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
389 & & $^1A_1  (\pi \ra \pi^*)$ & V & 92 & 0.010 & 6.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
390 & & $^1A_1  (n \ra 3s)$ & R & 89 & 0.011 & 6.76 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
391 & & $^1A_2  (\pi \ra 3s)$ & R & 93 & & 6.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
392 & & $^1B_1   (\pi \ra 3p)$ & R & 93 & 0.045 & 7.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
393 & & $^1A_1  (\pi \ra \pi^*)$ & V & 90 & 0.291 & 7.39 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
394 & & $^1B_2  (\pi \ra \pi^*)$ & V & 90 & 0.319 & 7.40 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
395 & & $^3A_1  (\pi \ra \pi^*)$ & V & 98 & & 4.30 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
396 & & $^3B_1  (n \ra \pi^*)$ & V & 97 & & 4.46 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
397 & & $^3B_2  (\pi \ra \pi^*)$ & V & 97 & & 4.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
398 & & $^3A_1  (\pi \ra \pi^*)$ & V & 97 & & 5.04 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
399 & & $^3A_2  (n \ra \pi^*)$ & V & 95 & & 5.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
400 & & $^3B_2  (\pi \ra \pi^*)$ & V & 97 & & 6.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
401 & Pyrimidine & $^1B_1  (n \ra \pi^*)$ & V & 88 & 0.005 & 4.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
402 & & $^1A_2   (n \ra \pi^*)$ & V & 88 & & 4.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
403 & & $^1B_2   (\pi \ra \pi^*)$ & V & 86 & 0.028 & 5.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
404 & & $^1A_2   (n \ra \pi^*)$ & V & 86 & & 5.92 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
405 & & $^1B_1  (n \ra \pi^*)$ & V & 86 & 0.005 & 6.26 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
406 & & $^1B_2  (n \ra 3s)$ & R & 90 & 0.005 & 6.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
407 & & $^1A_1  (\pi \ra \pi^*)$ & V & 91 & 0.036 & 6.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
408 & & $^3B_1  (n \ra \pi^*)$ & V & 96 & & 4.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
409 & & $^3A_1  (\pi \ra \pi^*)$ & V & 98 & & 4.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
410 & & $^3A_2  (n \ra \pi^*)$ & V & 96 & & 4.66 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
411 & & $^3B_2  (\pi \ra \pi^*)$ & V & 97 & & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
412 & Pyrrole & $^1A_2  (\pi \ra 3s)$ & R & 92 & & 5.24 & CCSDT/AVTZ & Y \\
413 & & $^1B_1   (\pi \ra 3p)$ & R & 92 & 0.015 & 6.00 & CCSDT/AVTZ & Y \\
414 & & $^1A_2   (\pi \ra 3p)$ & R & 93 & & 6.00 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
415 & & $^1B_2   (\pi \ra \pi^*)$ & V & 92 & 0.164 & 6.26 & CCSDT/AVTZ & Y \\
416 & & $^1A_1  (\pi \ra \pi^*)$ & V & 86 & 0.001 & 6.30 & CCSDT/AVTZ & Y \\
417 & & $^1B_2  (\pi \ra 3p)$ & R & 92 & 0.003 & 6.83 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
418 & & $^3B_2  (\pi \ra \pi^*)$ & V & 98 & & 4.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
419 & & $^3A_2  (\pi \ra 3s)$ & R & 97 & & 5.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
420 & & $^3A_1  (\pi \ra \pi^*)$ & V & 97 & & 5.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
421 & & $^3B_1  (\pi \ra 3p)$ & R & 97 & & 5.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
422 & SiCl2 & $^1B_1 (\si \ra \pi^*)$ & V & 92 & 0.031 & 3.91 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
423 & & $^3B_1 (\si \ra \pi^*)$ & V & 98 & & 2.48 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
424 & Silylidene & $^1A_2 n.d.$ & R & 92 & & 2.11 & exFCI/AVTZ & Y \\
425 & & $^1B_2   n.d.$ & R & 88 & 0.033 & 3.78 & exFCI/AVTZ & Y \\
426 & Streptocyanine-1 & $^1B_2   (\pi \ra \pi^*)$ & V & 88 & 0.347 & 7.13 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
427 &                               & $^3B_2   (\pi \ra \pi^*)$ & V & 98 & & 5.52 & exFCI/AVTZ & Y \\
428 & Streptocyanine-3 & $^1B_2   (\pi \ra \pi^*)$ & V & 87 & 0.755 & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
429 & & $^3B_2   (\pi \ra \pi^*)$ & V & 98 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
430 & Streptocyanine-5 & $^1B_2   (\pi \ra \pi^*)$ & V & 85 & 1.182 & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
431 & & $^3B_2   (\pi \ra \pi^*)$ & V & 97 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
432 & Tetrazine & $^1B_{3u}   (n \ra \pi^*)$ & V & 89 & 0.006 & 2.47 & CCSDT/AVTZ & Y \\
433 & & $^1A_u   (n \ra \pi^*)$ & V & 87 & & 3.69 & CCSDT/AVTZ & Y \\
434 & & $^1A_g   (\text{double})$ & V & 0 & & 4.61 & NEVPT2/AVTZ & N \\
435 & & $^1B_{1g}   (n \ra \pi^*)$ & V & 83 & & 4.93 & CCSDT/AVTZ & Y \\
436 & & $^1B_{2u}   (\pi \ra \pi^*)$ & V & 85 & 0.055 & 5.21 & CCSDT/AVTZ & Y \\
437 & & $^1B_{2g}   (n \ra \pi^*)$ & V & 81 & & 5.45 & CCSDT/AVTZ & Y \\
438 & & $^1A_u   (n \ra \pi^*)$ & V & 87 & & 5.53 & CCSDT/AVTZ & Y \\
439 & & $^1B_{3g}   (\text{double})$ & V & 0 & & 6.15 & NEVPT2/AVTZ & N \\
440 & & $^1B_{2g}  (n \ra \pi^*)$ & V & 80 & & 6.12 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
441 & & $^1B_{1g}   (n \ra \pi^*)$ & V & 85 & & 6.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
442 & & $^3B_{3u}   (n \ra \pi^*)$ & V & 97 & & 1.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
443 & & $^3A_u   (n \ra \pi^*)$ & V & 96 & & 3.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
444 & & $^3B_{1g}   (n \ra \pi^*)$ & V & 97 & & 4.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
445 & & $^1B_{1u}   (\pi \ra \pi^*)$ & V & 98 & & 4.49 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
446 & & $^3B_{2u}   (\pi \ra \pi^*)$ & V & 97 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
447 & & $^3B_{2g}   (n \ra \pi^*)$ & V & 96 & & 5.04 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
448 & & $^3A_u   (n \ra \pi^*)$ & V & 96 & & 5.11 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
449 & & $^3B_{3g}   (\text{double})$ & V & 5 & & 5.51 & NEVPT2/AVTZ & N \\
450 & & $^3B_{1u}   (\pi \ra \pi^*)$ & V & 96 & & 5.42 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
451 & Thioacetone & $^1A_2  (n \ra \pi^*)$ & V & 88 & & 2.53 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
452 & & $^1B_2  (n \ra 3s)$ & R & 91 & 0.052 & 5.56 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
453 & & $^1A_1   (\pi \ra \pi^*)$ & V & 90 & 0.242 & 5.88 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
454 & & $^1B_2   (n \ra 3p)$ & R & 92 & 0.028 & 6.51 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
455 & & $^1A_1   (n \ra 3p)$ & R & 91 & 0.023 & 6.61 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
456 & & $^3A_2  (n \ra \pi^*)$ & V & 97 & & 2.33 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
457 & & $^3A_1  (\pi \ra \pi^*)$ & V & 98 & & 3.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
458 & Thioacrolein & $^1A''   (n \ra \pi^*)$ & V & 86 & 0. & 2.11 & CCSDT/AVTZ & Y \\
459 & & $^3A''   (n \ra \pi^*)$ & V & 96 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
460 & Thioformaldehyde & $^1A_2   (n \ra \pi^*)$ & V & 89 & & 2.22 & exFCI/AVTZ & Y \\
461 &                               & $^1B_2   (n \ra 3s)$ & R & 92 & 0.012 & 5.96 & exFCI/AVTZ & Y \\
462 &                               & $^1A_1   (\pi \ra \pi^*)$ & V & 90 & 0.178 & 6.38 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
463 &                               & $^3A_2   (n \ra \pi^*)$ & V & 97 & & 1.94 & exFCI/AVTZ & Y \\
464 &                               & $^3A_1   (\pi \ra \pi^*)$ & V & 98 & & 3.43 & exFCI/AVTZ & Y \\
465 &                               & $^3B_2   (n \ra 3s)$ & R & 97 & & 5.72 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
466 &                               & $^1A_2 [F]   (n \ra \pi^*)$ & V & 87 & & 1.95 & exFCI/AVTZ & Y \\
467 & Thiophene & $^1A_1  (\pi \ra \pi^*)$ & V & 87 & 0.070 & 5.64 & CCSDT/AVTZ & Y \\
468 & & $^1B_2  (\pi \ra \pi^*)$ & V & 91 & 0.079 & 5.98 & CCSDT/AVTZ & Y \\
469 & & $^1A_2  (\pi \ra 3s)$ & R & 92 & & 6.14 & CCSDT/AVTZ & Y \\
470 & & $^1B_1  (\pi \ra 3p)$ & R & 90 & 0.010 & 6.14 & CCSDT/AVTZ & Y \\
471 & & $^1A_2  (\pi \ra 3p)$ & R & 91 & & 6.21 & CCSDT/AVTZ & Y \\
472 & & $^1B_1   (\pi \ra 3s)$ & R & 92 & 0. & 6.49 & CCSDT/AVTZ & Y \\
473 & & $^1B_2   (\pi \ra 3p)$ & R & 92 & 0.082 & 7.29 & CCSDT/AVTZ & Y \\
474 & & $^1A_1  (\pi \ra \pi^*)$ & V & 86 & 0.314 & 7.31 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
475 & & $^3B_2  (\pi \ra \pi^*)$ & V & 98 & & 3.97 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
476 & & $^3A_1  (\pi \ra \pi^*)$ & V & 97 & & 4.76 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
477 & & $^3B_1  (\pi \ra 3p)$ & R & 96 & & 5.93 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
478 & & $^3A_2  (\pi \ra 3s)$ & R & 97 & & 6.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
479 & Thiopropynal & $^1A''   (n \ra \pi^*)$ & V & 87 & 0. & 2.03 & CCSDT/AVTZ & Y \\
480 & & $^3A''    (n \ra \pi^*)$ & V & 97 & & 1.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
481 & Triazine & $^1A_1''  (n \ra \pi^*)$ & V & 88 & & 4.72 & CCSDT/AVTZ & Y \\
482 & & $^1A_2''  (n \ra \pi^*)$ & V & 88 & 0.014 & 4.75 & CCSDT/AVTZ & Y \\
483 & & $^1E''  (n \ra \pi^*)$ & V & 88 & & 4.78 & CCSDT/AVTZ & Y \\
484 & & $^1A_2'  (\pi \ra \pi^*)$ & V & 85 & & 5.75 & CCSDT/AVTZ & Y \\
485 & & $^1A_1'  (\pi \ra \pi^*)$ & V & 90 & & 7.24 & CCSDT/AVTZ & Y \\
486 & & $^1E'  (n \ra 3s)$ & R & 90 & 0.016 & 7.32 & CCSDT/AVTZ & Y \\
487 & & $^1E''  (n \ra \pi^*)$ & V & 82 & & 7.78 & CCSDT/AVTZ & Y \\
488 & & $^1E'  (\pi \ra \pi^*)$ & V & 90 & 0.451 & 7.94 & CCSDT/AVTZ & Y \\
489 & & $^3A_2''  (n \ra \pi^*)$ & V & 96 & & 4.33 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
490 & & $^3E''  (n \ra \pi^*)$ & V & 96 & & 4.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
491 & & $^3A_1''  (n \ra \pi^*)$ & V & 96 & & 4.73 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
492 & & $^3A_1'  (\pi \ra \pi^*)$ & V & 98 & & 4.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
493 & & $^3E'  (\pi \ra \pi^*)$ & V & 96 & & 5.59 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
494 & & $^3A_2'  (\pi \ra \pi^*)$ & V & 97 & & 6.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
495 & Water & $^1B_1   (n \ra 3s)$ & R & 93 & 0.054 & 7.62 & exFCI/AVTZ & Y \\
496 &                               & $^1A_2   (n \ra 3p)$ & R & 93 & & 9.41 & exFCI/AVTZ & Y \\
497 &                               & $^1A_1   (n \ra 3s)$ & R & 93 & 0.100 & 9.99 & exFCI/AVTZ & Y \\
498 &                               & $^3B_1   (n \ra 3s)$ & R & 98 & & 7.25 & exFCI/AVTZ & Y \\
499 &                               & $^3A_2   (n \ra 3p)$ & R & 98 & & 9.24 & exFCI/AVTZ & Y \\
500 & & $^3A_1   (n \ra 3s)$ & R & 98 & & 9.54 & exFCI/AVTZ & Y \\
378 & & $^1A_2 (n \ra \pi^*)$ & V & 86 & & 5.72 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
379 & & $^1B_2 (n \ra 3s)$ & R & 88 & 0.001 & 6.17 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
380 & & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0.004 & 6.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
381 & & $^1B_2 (\pi \ra \pi^*)$ & V & 90 & 0.010 & 6.75 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
382 & & $^3B_1 (n \ra \pi^*)$ & V & 97 & & 3.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
383 & & $^3A_2 (n \ra \pi^*)$ & V & 96 & & 4.11 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
384 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 4.34 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
385 & & $^3A_1 (\pi \ra \pi^*)$ & V & 97 & & 4.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
386 & Pyridine & $^1B_1 (n \ra \pi^*)$ & V & 88 & 0.004 & 4.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
387 & & $^1B_2 (\pi \ra \pi^*)$ & V & 86 & 0.028 & 5.14 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
388 & & $^1A_2 (n \ra \pi^*)$ & V & 87 & & 5.40 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
389 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0.010 & 6.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
390 & & $^1A_1 (n \ra 3s)$ & R & 89 & 0.011 & 6.76 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
391 & & $^1A_2 (\pi \ra 3s)$ & R & 93 & & 6.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
392 & & $^1B_1 (\pi \ra 3p)$ & R & 93 & 0.045 & 7.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
393 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.291 & 7.39 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
394 & & $^1B_2 (\pi \ra \pi^*)$ & V & 90 & 0.319 & 7.40 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
395 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.30 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
396 & & $^3B_1 (n \ra \pi^*)$ & V & 97 & & 4.46 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
397 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 4.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
398 & & $^3A_1 (\pi \ra \pi^*)$ & V & 97 & & 5.04 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
399 & & $^3A_2 (n \ra \pi^*)$ & V & 95 & & 5.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
400 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 6.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
401 & Pyrimidine & $^1B_1 (n \ra \pi^*)$ & V & 88 & 0.005 & 4.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
402 & & $^1A_2 (n \ra \pi^*)$ & V & 88 & & 4.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
403 & & $^1B_2 (\pi \ra \pi^*)$ & V & 86 & 0.028 & 5.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
404 & & $^1A_2 (n \ra \pi^*)$ & V & 86 & & 5.92 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
405 & & $^1B_1 (n \ra \pi^*)$ & V & 86 & 0.005 & 6.26 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
406 & & $^1B_2 (n \ra 3s)$ & R & 90 & 0.005 & 6.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
407 & & $^1A_1 (\pi \ra \pi^*)$ & V & 91 & 0.036 & 6.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
408 & & $^3B_1 (n \ra \pi^*)$ & V & 96 & & 4.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
409 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
410 & & $^3A_2 (n \ra \pi^*)$ & V & 96 & & 4.66 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
411 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
412 & Pyrrole & $^1A_2 (\pi \ra 3s)$ & R & 92 & & 5.24 & CCSDT/AVTZ & Y \\
413 & & $^1B_1 (\pi \ra 3p)$ & R & 92 & 0.015 & 6.00 & CCSDT/AVTZ & Y \\
414 & & $^1A_2 (\pi \ra 3p)$ & R & 93 & & 6.00 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
415 & & $^1B_2 (\pi \ra \pi^*)$ & V & 92 & 0.164 & 6.26 & CCSDT/AVTZ & Y \\
416 & & $^1A_1 (\pi \ra \pi^*)$ & V & 86 & 0.001 & 6.30 & CCSDT/AVTZ & Y \\
417 & & $^1B_2 (\pi \ra 3p)$ & R & 92 & 0.003 & 6.83 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
418 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 4.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
419 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 5.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
420 & & $^3A_1 (\pi \ra \pi^*)$ & V & 97 & & 5.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
421 & & $^3B_1 (\pi \ra 3p)$ & R & 97 & & 5.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
422 & SiCl2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 92 & 0.031 & 3.91 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
423 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 2.48 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
424 & Silylidene & $^1A_2 (\text{n.d.})$ & R & 92 & & 2.11 & FCI/AVTZ & Y \\
425 & & $^1B_2 (\text{n.d.})$ & R & 88 & 0.033 & 3.78 & FCI/AVTZ & Y \\
426 & Streptocyanine-1 & $^1B_2 (\pi \ra \pi^*)$ & V & 88 & 0.347 & 7.13 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
427 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 5.52 & FCI/AVTZ & Y \\
428 & Streptocyanine-3 & $^1B_2 (\pi \ra \pi^*)$ & V & 87 & 0.755 & 4.82 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
429 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 3.44 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
430 & Streptocyanine-5 & $^1B_2 (\pi \ra \pi^*)$ & V & 85 & 1.182 & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
431 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
432 & Tetrazine & $^1B_{3u} (n \ra \pi^*)$ & V & 89 & 0.006 & 2.47 & CCSDT/AVTZ & Y \\
433 & & $^1A_u (n \ra \pi^*)$ & V & 87 & & 3.69 & CCSDT/AVTZ & Y \\
434 & & $^1A_g (\text{double})$ & V & 0 & & 4.61 & NEVPT2/AVTZ & N \\
435 & & $^1B_{1g} (n \ra \pi^*)$ & V & 83 & & 4.93 & CCSDT/AVTZ & Y \\
436 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 85 & 0.055 & 5.21 & CCSDT/AVTZ & Y \\
437 & & $^1B_{2g} (n \ra \pi^*)$ & V & 81 & & 5.45 & CCSDT/AVTZ & Y \\
438 & & $^1A_u (n \ra \pi^*)$ & V & 87 & & 5.53 & CCSDT/AVTZ & Y \\
439 & & $^1B_{3g} (\text{double})$ & V & 0 & & 6.15 & NEVPT2/AVTZ & N \\
440 & & $^1B_{2g} (n \ra \pi^*)$ & V & 80 & & 6.12 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
441 & & $^1B_{1g} (n \ra \pi^*)$ & V & 85 & & 6.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
442 & & $^3B_{3u} (n \ra \pi^*)$ & V & 97 & & 1.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
443 & & $^3A_u (n \ra \pi^*)$ & V & 96 & & 3.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
444 & & $^3B_{1g} (n \ra \pi^*)$ & V & 97 & & 4.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
445 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 98 & & 4.49 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
446 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 97 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
447 & & $^3B_{2g} (n \ra \pi^*)$ & V & 96 & & 5.04 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
448 & & $^3A_u (n \ra \pi^*)$ & V & 96 & & 5.11 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
449 & & $^3B_{3g} (\text{double})$ & V & 5 & & 5.51 & NEVPT2/AVTZ & N \\
450 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 96 & & 5.42 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
451 & Thioacetone & $^1A_2 (n \ra \pi^*)$ & V & 88 & & 2.53 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
452 & & $^1B_2 (n \ra 3s)$ & R & 91 & 0.052 & 5.56 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
453 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.242 & 5.88 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
454 & & $^1B_2 (n \ra 3p)$ & R & 92 & 0.028 & 6.51 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
455 & & $^1A_1 (n \ra 3p)$ & R & 91 & 0.023 & 6.61 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
456 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 2.33 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
457 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 3.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
458 & Thioacrolein & $^1A'' (n \ra \pi^*)$ & V & 86 & 0. & 2.11 & CCSDT/AVTZ & Y \\
459 & & $^3A'' (n \ra \pi^*)$ & V & 96 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
460 & Thioformaldehyde & $^1A_2 (n \ra \pi^*)$ & V & 89 & & 2.22 & FCI/AVTZ & Y \\
461 & & $^1B_2 (n \ra 3s)$ & R & 92 & 0.012 & 5.96 & FCI/AVTZ & Y \\
462 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.178 & 6.38 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
463 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 1.94 & FCI/AVTZ & Y \\
464 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 3.43 & FCI/AVTZ & Y \\
465 & & $^3B_2 (n \ra 3s)$ & R & 97 & & 5.72 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
466 & & $^1A_2 [F] (n \ra \pi^*)$ & V & 87 & & 1.95 & FCI/AVTZ & Y \\
467 & Thiophene & $^1A_1 (\pi \ra \pi^*)$ & V & 87 & 0.070 & 5.64 & CCSDT/AVTZ & Y \\
468 & & $^1B_2 (\pi \ra \pi^*)$ & V & 91 & 0.079 & 5.98 & CCSDT/AVTZ & Y \\
469 & & $^1A_2 (\pi \ra 3s)$ & R & 92 & & 6.14 & CCSDT/AVTZ & Y \\
470 & & $^1B_1 (\pi \ra 3p)$ & R & 90 & 0.010 & 6.14 & CCSDT/AVTZ & Y \\
471 & & $^1A_2 (\pi \ra 3p)$ & R & 91 & & 6.21 & CCSDT/AVTZ & Y \\
472 & & $^1B_1 (\pi \ra 3s)$ & R & 92 & 0. & 6.49 & CCSDT/AVTZ & Y \\
473 & & $^1B_2 (\pi \ra 3p)$ & R & 92 & 0.082 & 7.29 & CCSDT/AVTZ & Y \\
474 & & $^1A_1 (\pi \ra \pi^*)$ & V & 86 & 0.314 & 7.31 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
475 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 3.97 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
476 & & $^3A_1 (\pi \ra \pi^*)$ & V & 97 & & 4.76 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
477 & & $^3B_1 (\pi \ra 3p)$ & R & 96 & & 5.93 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
478 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 6.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
479 & Thiopropynal & $^1A'' (n \ra \pi^*)$ & V & 87 & 0. & 2.03 & CCSDT/AVTZ & Y \\
480 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 1.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
481 & Triazine & $^1A_1'' (n \ra \pi^*)$ & V & 88 & & 4.72 & CCSDT/AVTZ & Y \\
482 & & $^1A_2'' (n \ra \pi^*)$ & V & 88 & 0.014 & 4.75 & CCSDT/AVTZ & Y \\
483 & & $^1E'' (n \ra \pi^*)$ & V & 88 & & 4.78 & CCSDT/AVTZ & Y \\
484 & & $^1A_2' (\pi \ra \pi^*)$ & V & 85 & & 5.75 & CCSDT/AVTZ & Y \\
485 & & $^1A_1' (\pi \ra \pi^*)$ & V & 90 & & 7.24 & CCSDT/AVTZ & Y \\
486 & & $^1E' (n \ra 3s)$ & R & 90 & 0.016 & 7.32 & CCSDT/AVTZ & Y \\
487 & & $^1E'' (n \ra \pi^*)$ & V & 82 & & 7.78 & CCSDT/AVTZ & Y \\
488 & & $^1E' (\pi \ra \pi^*)$ & V & 90 & 0.451 & 7.94 & CCSDT/AVTZ & Y \\
489 & & $^3A_2'' (n \ra \pi^*)$ & V & 96 & & 4.33 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
490 & & $^3E'' (n \ra \pi^*)$ & V & 96 & & 4.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
491 & & $^3A_1'' (n \ra \pi^*)$ & V & 96 & & 4.73 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
492 & & $^3A_1' (\pi \ra \pi^*)$ & V & 98 & & 4.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
493 & & $^3E' (\pi \ra \pi^*)$ & V & 96 & & 5.59 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
494 & & $^3A_2' (\pi \ra \pi^*)$ & V & 97 & & 6.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
495 & Water & $^1B_1 (n \ra 3s)$ & R & 93 & 0.054 & 7.62 & FCI/AVTZ & Y \\
496 & & $^1A_2 (n \ra 3p)$ & R & 93 & & 9.41 & FCI/AVTZ & Y \\
497 & & $^1A_1 (n \ra 3s)$ & R & 93 & 0.100 & 9.99 & FCI/AVTZ & Y \\
498 & & $^3B_1 (n \ra 3s)$ & R & 98 & & 7.25 & FCI/AVTZ & Y \\
499 & & $^3A_2 (n \ra 3p)$ & R & 98 & & 9.24 & FCI/AVTZ & Y \\
500 & & $^3A_1 (n \ra 3s)$ & R & 98 & & 9.54 & FCI/AVTZ & Y \\

View File

@ -90,7 +90,7 @@ cluster and selected configuration interaction calculations using increasingly l
of vertical excitations is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating theoretical cross comparisons. Following this
composite protocol, we have been able to produce theoretical best estimate (TBEs) with the aug-cc-pVTZ basis set for each of these transitions, as well as basis set corrected TBEs (i.e., near
the complete basis set limit) for some of them. The TBEs/aug-cc-pVTZ have been employed to benchmark a large number of (lower-order) wave function methods such as CIS(D), ADC(2), CC2,
STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, ADC(3), CC3, NEVPT2, and others (including spin-scaled variants). In order to gather the huge number of data produced during the QUEST
STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, ADC(3), CC3, NEVPT2, and others (including spin-scaled variants). In order to gather the huge amount of data produced during the QUEST
project, we have created a website [\url{https://github.com/mveril/QUESTDB_website}] where one can easily test and compare the accuracy of a given method with respect to various variables
such as the molecule size or its family, the nature of the excited states, the type of basis set, etc.
%Add website address here
@ -437,7 +437,7 @@ error (MSE), mean absolute error (MAE), root-mean square error (RMSE), and stand
\begin{figure}
\centering
\includegraphics[width=\linewidth]{fig3}
\caption{Molecules each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies:
\caption{Molecules from each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies:
QUEST\#1 (red), QUEST\#2 (magenta and/or underlined), QUEST\#3 (black), QUEST\#4 (green), and QUEST\#5 (blue).}
\label{fig:molecules}
\end{figure}
@ -564,14 +564,14 @@ We discuss in this section the generation of the TBEs obtained with the aug-cc-p
For the closed-shell compounds, the exhaustive list of TBEs can be found in Table \ref{tab:TBE} alongside various specifications: the molecule's name, the excitation, its nature (valence, Rydberg, or charge transfer), its oscillator strength (when spatially- and spin-allowed),
and its percentage of single excitations $\%T_1$ (computed at the LR-CC3 level). All these quantities are computed with the same aug-cc-pVTZ basis.
Importantly, we also report the composite approach considered to compute the TBEs (see column ``Method'').
Following an ONIOM-like strategy \cite{Svensson_1996a,Svensson_1996b}, the TBEs are computed as ``A/SB + [B/TB - B/SB]'', where A/SB is the excitation energy computed with a method A in a smaller basis (SB), and B/SB and B/TB are excitation energies computed with a method B in the small basis and target basis TB = aug-cc-pVTZ, respectively.
Following an ONIOM-like strategy \cite{Svensson_1996a,Svensson_1996b}, the TBEs are computed as ``A/SB + [B/TB - B/SB]'', where A/SB is the excitation energy computed with a method A in a smaller basis (SB), and B/SB and B/TB are excitation energies computed with a method B in the small basis and target basis TB, respectively.
Table \ref{tab:rad} reports the TBEs for the open-shell molecules belonging to the QUEST\#4 subset.
Talking about numbers, the QUEST database is composed by 551 excitation energies, including 302 singlet, 197 triplet, 51 doublet, 412 valence, and 176 Rydberg excited states.
Amongst the valence transitions on closed-shell compounds, 135 transitions correspond to $n \ra \pis$ excitations, 200 to $\pi \ra \pis$, and 23 are doubly-excited states. In terms of molecular sizes, 146 excitations are obtained
Amongst the valence transitions in closed-shell compounds, 135 transitions correspond to $n \ra \pis$ excitations, 200 to $\pi \ra \pis$ excitations, and 23 are doubly-excited states. In terms of molecular sizes, 146 excitations are obtained
in molecules having in-between 1 and 3 non-hydrogen atoms, 97 excitations from 4 non-hydrogen atom compounds, 177 from molecules composed by 5 and 6 non-hydrogen atoms, and, finally, 68 excitations are obtained from systems with 7 to 10 non-hydrogen atoms.
In addition, QUEST is composed by 24 open-shell molecules with a single unpaired electron.
Amongst these excited states, 485 of them being considered as ``safe'', \ie, chemically-accurate for the considered basis set and geometry.
Amongst these excited states, 485 of them are considered as ``safe'', \ie, chemically-accurate for the considered basis set and geometry.
Besides this energetic criterion, we consider as ``safe'' transitions that are either: i) computed with FCI or CCSDTQ, or ii) in which the difference between CC3 and CCSDT excitation energies is below $0.03$ eV with a large $\%T_1$ value.
\begin{ThreePartTable}
@ -598,10 +598,10 @@ AVXZ stands for aug-cc-pVXZ.
\endfoot
\hline
\endlastfoot
1 & Acetaldehyde & $^1A'' (n \ra \pi^*)$ & V & 91 & 0.000 & 4.31 & FCI/AVTZ & Y \\
1 & Acetaldehyde & $^1A'' (n \ra \pi^*)$ & V & 91 & 0. & 4.31 & FCI/AVTZ & Y \\
2 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.97 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
3 & Acetone & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 4.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
4 & & $^1B_2 (n \ra 3s)$ & R & 90 & 0.000 & 6.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
4 & & $^1B_2 (n \ra 3s)$ & R & 90 & 0. & 6.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
5 & & $^1A_2 (n \ra 3p)$ & R & 90 & & 7.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
6 & & $^1A_1 (n \ra 3p)$ & R & 90 & 0.004 & 7.51 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
7 & & $^1B_2 (n \ra 3p)$ & R & 91 & 0.029 & 7.62 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
@ -614,11 +614,11 @@ AVXZ stands for aug-cc-pVXZ.
14 & & $^3\Sigma_u^- (\pi \ra \pi^*)$ & V & 98 & & 7.08 & FCI/AVTZ & Y \\
15 & & $^1A_u [F] (\pi \ra \pi^*)$ & V & 95 & & 3.64 & FCI/AVTZ & Y \\
16 & & $^1A_2 [F] (\pi \ra \pi^*)$ & V & 95 & & 3.85 & FCI/AVTZ & Y \\
17 & Acrolein & $^1A'' (n \ra \pi^*)$ & V & 87 & 0.000 & 3.78 & FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
17 & Acrolein & $^1A'' (n \ra \pi^*)$ & V & 87 & 0. & 3.78 & FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
18 & & $^1A' (\pi \ra \pi^*)$ & V & 91 & 0.344 & 6.69 & CCSDT/AVTZ & Y \\
19 & & $^1A'' (n \ra \pi^*)$ & V & 79 & 0.000 & 6.72 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
19 & & $^1A'' (n \ra \pi^*)$ & V & 79 & 0. & 6.72 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
20 & & $^1A' (n \ra 3s)$ & R & 89 & 0.109 & 7.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
21 & & $^1A' (\text{double})$ & V & 75 & n.d. & 7.87 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
21 & & $^1A' (\text{double})$ & V & 75 & (\text{n.d.}) & 7.87 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
22 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.51 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
23 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 3.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
24 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 6.18 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
@ -630,10 +630,10 @@ AVXZ stands for aug-cc-pVXZ.
30 & & $^3A_2 (n \ra 3s)$ & R & 98 & & 6.31 & FCI/AVTZ & Y \\
31 & Aza-naphthalene & $^1B_{3g} (n \ra \pi^*)$ & V & 88 & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
32 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 86 & 0.190 & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
33 & & $^1B_{1u} (n \ra \pi^*)$ & V & 88 & n.d. & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
33 & & $^1B_{1u} (n \ra \pi^*)$ & V & 88 & (\text{n.d.}) & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
34 & & $^1B_{2g} (n \ra \pi^*)$ & V & 87 & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
35 & & $^1B_{2g} (n \ra \pi^*)$ & V & 84 & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
36 & & $^1B_{1u} (n \ra \pi^*)$ & V & 82 & n.d. & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
36 & & $^1B_{1u} (n \ra \pi^*)$ & V & 82 & (\text{n.d.}) & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
37 & & $^1A_u (n \ra \pi^*)$ & V & 83 & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
38 & & $^1B_{3u} (\pi \ra \pi^*)$ & V & 88 & 0.028 & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
39 & & $^1A_g (\pi \ra \pi^*)$ & V & 85 & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
@ -686,32 +686,32 @@ AVXZ stands for aug-cc-pVXZ.
86 & Carbon monoxide & $^1\Pi (n \ra \pi^*)$ & V & 93 & 0.168 & 8.49 & FCI/AVTZ & Y \\
87 & & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 93 & & 9.92 & FCI/AVTZ & Y \\
88 & & $^1\Delta (\pi \ra \pi^*)$ & V & 91 & & 10.06 & FCI/AVTZ & Y \\
89 & & $^1\Sigma^+ n.d.$ & R & 91 & 0.003 & 10.95 & FCI/AVTZ & Y \\
90 & & $^1\Sigma^+ n.d.$ & R & 92 & 0.200 & 11.52 & FCI/AVTZ & Y \\
91 & & $^1\Pi n.d.$ & R & 92 & 0.106 & 11.72 & FCI/AVTZ & Y \\
89 & & $^1\Sigma^+ (\text{n.d.})$ & R & 91 & 0.003 & 10.95 & FCI/AVTZ & Y \\
90 & & $^1\Sigma^+ (\text{n.d.})$ & R & 92 & 0.200 & 11.52 & FCI/AVTZ & Y \\
91 & & $^1\Pi (\text{n.d.})$ & R & 92 & 0.106 & 11.72 & FCI/AVTZ & Y \\
92 & & $^3\Pi (n \ra \pi^*)$ & V & 98 & & 6.28 & FCI/AVTZ & Y \\
93 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 8.45 & FCI/AVTZ & Y \\
94 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 9.27 & FCI/AVTZ & Y \\
95 & & $^3\Sigma^- (\pi \ra \pi^*)$ & V & 97 & & 9.80 & FCI/AVTZ & Y \\
96 & & $^3\Sigma^+ n.d.$ & R & 98 & & 10.47 & FCI/AVTZ & Y \\
96 & & $^3\Sigma^+ (\text{n.d.})$ & R & 98 & & 10.47 & FCI/AVTZ & Y \\
97 & Carbon Dimer & $^1\Delta_g (\text{double})$ & R & 1 & & 5.22 & FCI/AVTZ & Y \\
98 & & $^1\Sigma^+_g (\text{double})$ & R & 1 & & 5.91 & FCI/AVTZ & Y \\
99 & Carbonylfluoride & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 7.31 & FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
100 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 7.06 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
101 & CCl$_2$ & $^1B_1 (\si \ra \pi^*)$ & V & 93 & 0.002 & 2.59 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
102 & & $^1A_2 n.d.$ & V & 88 & & 4.40 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
103 & & $^3B_1 (\si \ra \pi^*)$ & V & 98 & & 1.22 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
104 & & $^3A_2 n.d.$ & V & 96 & & 4.31 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
105 & CClF & $^1A" (\si \ra \pi^*)$ & V & 93 & 0.007 & 3.57 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
106 & CF$_2$ & $^1B_1 (\si \ra \pi^*)$ & V & 94 & 0.034 & 5.09 & FCI/AVTZ & Y \\
107 & & $^3B_1 (\si \ra \pi^*)$ & V & 99 & & 2.77 & FCI/AVTZ & Y \\
101 & CCl2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 93 & 0.002 & 2.59 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
102 & & $^1A_2 (\text{n.d.})$ & V & 88 & & 4.40 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
103 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 1.22 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
104 & & $^3A_2 (\text{n.d.})$ & V & 96 & & 4.31 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
105 & CClF & $^1A" (\sigma \ra \pi^*)$ & V & 93 & 0.007 & 3.57 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
106 & CF2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 94 & 0.034 & 5.09 & FCI/AVTZ & Y \\
107 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 99 & & 2.77 & FCI/AVTZ & Y \\
108 & Cyanoacetylene & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 94 & & 5.80 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
109 & & $^1\Delta (\pi \ra \pi^*)$ & V & 94 & & 6.07 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
110 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 4.44 & CCSDT/AVTZ & Y \\
111 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 5.21 & CCSDT/AVTZ & Y \\
112 & & $^1A'' [F] (\pi \ra \pi^*)$ & V & 93 & 0.004 & 3.54 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
113 & Cyanoformaldehyde & $^1A'' (n \ra \pi^*)$ & V & 89 & 0.001 & 3.81 & CCSDT/AVTZ & Y \\
114 & & $^1A'' (\pi \ra \pi^*)$ & V & 91 & 0.000 & 6.46 & CCSDT/AVTZ & Y \\
114 & & $^1A'' (\pi \ra \pi^*)$ & V & 91 & 0. & 6.46 & CCSDT/AVTZ & Y \\
115 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
116 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
117 & Cyanogen & $ ^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 94 & & 6.39 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
@ -730,7 +730,7 @@ AVXZ stands for aug-cc-pVXZ.
130 & & $^3B_1 (\pi \ra 3p)$ & R & 97 & & 6.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
131 & Cyclopentadienone & $^1A_2 (n \ra \pi^*)$ & V & 88 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
132 & & $^1B_2 (\pi \ra \pi^*)$ & V & 91 & 0.004 & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
133 & & $^1B_1 (\text{double})$ & V & 3 & 0.000 & 5.02 & NEVPT2/AVTZ & N \\
133 & & $^1B_1 (\text{double})$ & V & 3 & 0. & 5.02 & NEVPT2/AVTZ & N \\
134 & & $^1A_1 (\text{double})$ & V & 49 & 0.131 & 6.00 & NEVPT2/AVTZ & N \\
135 & & $^1A_1 (\pi \ra \pi^*)$ & V & 73 & 0.090 & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
136 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
@ -738,19 +738,19 @@ AVXZ stands for aug-cc-pVXZ.
138 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
139 & & $^3B_1 (\text{double})$ & V & 10 & & 4.91 & NEVPT2/AVTZ & N \\
140 & Cyclopentadienethione & $^1A_2 (n \ra \pi^*)$ & V & 87 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
141 & & $^1B_2 (\pi \ra \pi^*)$ & V & 85 & 0.000 & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
142 & & $^1B_1 (\text{double})$ & V & 1 & 0.000 & 3.16 & NEVPT2/AVTZ & N \\
141 & & $^1B_2 (\pi \ra \pi^*)$ & V & 85 & 0. & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
142 & & $^1B_1 (\text{double})$ & V & 1 & 0. & 3.16 & NEVPT2/AVTZ & N \\
143 & & $^1A_1 (\pi \ra \pi^*)$ & V & 89 & 0.378 & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
144 & & $^1A_1 (\text{double})$ & V & 51 & 0.003 & 5.43 & NEVPT2/AVTZ & N \\
145 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
146 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
147 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
148 & & $^3B_1 (\text{double})$ & V & 4 & & 3.13 & NEVPT2/AVTZ & N \\
149 & Cyclopropene & $^1B_1 (\si \ra \pi^*)$ & V & 92 & 0.001 & 6.68 & CCSDT/AVTZ & Y \\
149 & Cyclopropene & $^1B_1 (\sigma \ra \pi^*)$ & V & 92 & 0.001 & 6.68 & CCSDT/AVTZ & Y \\
150 & & $^1B_2 (\pi \ra \pi^*)$ & V & 95 & 0.071 & 6.79 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
151 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 4.38 & FCI/AVTZ & Y \\
152 & & $^3B_1 (\si \ra \pi^*)$ & V & 98 & & 6.45 & FCI/AVTZ & Y \\
153 & Cyclopropenone & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0.000 & 4.26 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
152 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 6.45 & FCI/AVTZ & Y \\
153 & Cyclopropenone & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0. & 4.26 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
154 & & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 5.55 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
155 & & $^1B_2 (n \ra 3s)$ & R & 90 & 0.003 & 6.34 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
156 & & $^1B_2 (\pi \ra \pi^*)$ & V & 86 & 0.047 & 6.54 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
@ -762,7 +762,7 @@ AVXZ stands for aug-cc-pVXZ.
162 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 5.35 & CCSDT/AVTZ & Y \\
163 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 6.79 & CCSDT/AVTZ & Y \\
164 & Cyclopropenethione & $^1A_2 (n \ra \pi^*)$ & V & 89 & & 3.41 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
165 & & $^1B_1 (n \ra \pi^*)$ & V & 84 & 0.000 & 3.45 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
165 & & $^1B_1 (n \ra \pi^*)$ & V & 84 & 0. & 3.45 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
166 & & $^1B_2 (\pi \ra \pi^*)$ & V & 83 & 0.007 & 4.60 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
167 & & $^1B_2 (n \ra 3s)$ & R & 91 & 0.048 & 5.34 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
168 & & $^1A_1 (\pi \ra \pi^*)$ & V & 89 & 0.228 & 5.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
@ -776,8 +776,8 @@ AVXZ stands for aug-cc-pVXZ.
176 & & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 98 & & 4.10 & CCSDTQ/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
177 & & $^3\Delta_u (\pi \ra \pi^*)$ & V & 98 & & 4.78 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
178 & Diazirine & $^1B_1 (n \ra \pi^*)$ & V & 92 & 0.002 & 4.09 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
179 & & $^1B_2 (\si \ra \pi^*)$ & V & 90 & & 7.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
180 & & $^1A_2 (n \ra 3s)$ & R & 93 & 0.000 & 7.44 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
179 & & $^1B_2 (\sigma \ra \pi^*)$ & V & 90 & & 7.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
180 & & $^1A_2 (n \ra 3s)$ & R & 93 & 0. & 7.44 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
181 & & $^1A_1 (n \ra 3p)$ & R & 93 & 0.132 & 8.03 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
182 & & $^3B_1 (n \ra \pi^*)$ & V & 98 & & 3.49 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
183 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 5.06 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
@ -788,9 +788,9 @@ AVXZ stands for aug-cc-pVXZ.
188 & & $^1A_1 (\pi \ra \pi^*)$ & V & 91 & 0.234 & 5.90 & FCI/AVTZ & Y \\
189 & & $^3A_2 (\pi \ra \pi^*)$ & V & 97 & & 2.79 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
190 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.05 & FCI/AVTZ & Y \\
191 & & $^3B_1 p3s $ & R & 98 & & 5.35 & FCI/AVTZ & Y \\
191 & & $^3B_1 (\pi \ra 3s) $ & R & 98 & & 5.35 & FCI/AVTZ & Y \\
192 & & $^3A_1 (\pi \ra 3p)$ & R & 98 & & 6.82 & FCI/AVTZ & Y \\
193 & & $^1A'' [F] (\pi \ra \pi^*)$ & V & 87 & 0.000 & 0.71 & FCI/AVTZ & Y \\
193 & & $^1A'' [F] (\pi \ra \pi^*)$ & V & 87 & 0. & 0.71 & FCI/AVTZ & Y \\
194 & Difluorodiazirine & $^1B_1 (n \ra \pi^*)$ & V & 93 & 0.002 & 3.74 & CCSDT/AVTZ & Y \\
195 & & $^1A_2 (\pi \ra \pi^*)$ & V & 91 & & 7.00 & CCSDT/AVTZ & Y \\
196 & & $^1B_2 (\pi \ra \pi^*)$ & V & 93 & 0.026 & 8.52 & CCSDT/AVTZ & Y \\
@ -799,11 +799,11 @@ AVXZ stands for aug-cc-pVXZ.
199 & & $^3A_2 (\pi \ra \pi^*)$ & V & 98 & & 5.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
200 & Dinitrogen & $^1\Pi_g (n \ra \pi^*)$ & V & 92 & & 9.34 & FCI/AVTZ & Y \\
201 & & $^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 97 & & 9.88 & FCI/AVTZ & Y \\
202 & & $^1\Delta_u (\pi \ra \pi^*)$ & V & 95 & 0.000 & 10.29 & FCI/AVTZ & Y \\
203 & & $^1\Sigma_g^+ n.d.$ & R & 92 & & 12.98 & FCI/AVTZ & Y \\
204 & & $^1\Pi_u n.d.$ & R & 82 & 0.458 & 13.03 & FCI/AVTZ & Y \\
205 & & $^1\Sigma_u^+ n.d.$ & R & 92 & 0.296 & 13.09 & FCI/AVTZ & Y \\
206 & & $^1\Pi_u n.d.$ & R & 87 & 0.000 & 13.46 & FCI/AVTZ & Y \\
202 & & $^1\Delta_u (\pi \ra \pi^*)$ & V & 95 & 0. & 10.29 & FCI/AVTZ & Y \\
203 & & $^1\Sigma_g^+ (\text{n.d.})$ & R & 92 & & 12.98 & FCI/AVTZ & Y \\
204 & & $^1\Pi_u (\text{n.d.})$ & R & 82 & 0.458 & 13.03 & FCI/AVTZ & Y \\
205 & & $^1\Sigma_u^+ (\text{n.d.})$ & R & 92 & 0.296 & 13.09 & FCI/AVTZ & Y \\
206 & & $^1\Pi_u (\text{n.d.})$ & R & 87 & 0. & 13.46 & FCI/AVTZ & Y \\
207 & & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 99 & & 7.70 & FCI/AVTZ & Y \\
208 & & $^3\Pi_g (n \ra \pi^*)$ & V & 98 & & 8.01 & FCI/AVTZ & Y \\
209 & & $^3\Delta_u (\pi \ra \pi^*)$ & V & 99 & & 8.87 & FCI/AVTZ & Y \\
@ -820,17 +820,17 @@ AVXZ stands for aug-cc-pVXZ.
220 & & $^1B_2 (n \ra 3p)$ & R & 92 & 0.037 & 8.13 & FCI/AVTZ & Y \\
221 & & $^1A_1 (n \ra 3p)$ & R & 91 & 0.052 & 8.23 & FCI/AVTZ & Y \\
222 & & $^1A_2 (n \ra 3p)$ & R & 91 & & 8.67 & FCI/AVTZ & Y \\
223 & & $^1B_1 n.d.$ & V & 90 & 0.001 & 9.22 & FCI/AVTZ & Y \\
223 & & $^1B_1 (\text{n.d.})$ & V & 90 & 0.001 & 9.22 & FCI/AVTZ & Y \\
224 & & $^1A_1 (\pi \ra \pi^*)$ & V & 90 & 0.135 & 9.43 & FCI/AVTZ & Y \\
225 & & $^1A_1 (\text{double})$ & V & 5 & n.d. & 10.35 & FCI/AVTZ & Y \\
225 & & $^1A_1 (\text{double})$ & V & 5 & (\text{n.d.}) & 10.35 & FCI/AVTZ & Y \\
226 & & $^3A_2 (n \ra \pi^*)$ & V & 98 & & 3.58 & FCI/AVTZ & Y \\
227 & & $^3A_1 (\pi \ra \pi^*)$ & V & 99 & & 6.06 & FCI/AVTZ & Y \\
228 & & $^3B_2 (n \ra 3s)$ & R & 97 & & 7.06 & FCI/AVTZ & Y \\
229 & & $^3B_2 (n \ra 3p)$ & R & 97 & & 7.94 & FCI/AVTZ & Y \\
230 & & $^3A_1 (n \ra 3p)$ & R & 97 & & 8.10 & FCI/AVTZ & Y \\
231 & & $^3B_1 n.d.$ & R & 97 & & 8.42 & FCI/AVTZ & Y \\
232 & & $^1A^" [F] (n \ra \pi^*)$ & V & 87 & 0.000 & 2.80 & FCI/AVTZ & Y \\
233 & Formamide & $^1A'' (n \ra \pi^*)$ & V & 90 & 0.000 & 5.65 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
231 & & $^3B_1 (\text{n.d.})$ & R & 97 & & 8.42 & FCI/AVTZ & Y \\
232 & & $^1A^" [F] (n \ra \pi^*)$ & V & 87 & 0. & 2.80 & FCI/AVTZ & Y \\
233 & Formamide & $^1A'' (n \ra \pi^*)$ & V & 90 & 0. & 5.65 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
234 & & $^1A' (n \ra 3s)$ & R & 88 & 0.001 & 6.77 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N \\
235 & & $^1A' (n \ra 3p)$ & R & 89 & 0.111 & 7.38 & CCSDT/AVTZ & N \\
236 & & $^1A' (\pi \ra \pi^*)$ & V & 89 & 0.251 & 7.63 & FCI/AVTZ & N \\
@ -840,7 +840,7 @@ AVXZ stands for aug-cc-pVXZ.
240 & & $^3A" (n \ra \pi^*)$ & V & 98 & 0.001 & 5.63 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
241 & Furan & $^1A_2 (\pi \ra 3s)$ & R & 93 & & 6.09 & CCSDT/AVTZ & Y \\
242 & & $^1B_2 (\pi \ra \pi^*)$ & V & 93 & 0.163 & 6.37 & CCSDT/AVTZ & Y \\
243 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0.000 & 6.56 & CCSDT/AVTZ & Y \\
243 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0. & 6.56 & CCSDT/AVTZ & Y \\
244 & & $^1B_1 (\pi \ra 3p)$ & R & 93 & 0.038 & 6.64 & CCSDT/AVTZ & Y \\
245 & & $^1A_2 (\pi \ra 3p)$ & R & 93 & & 6.81 & CCSDT/AVTZ & Y \\
246 & & $^1B_2 (\pi \ra 3p)$ & R & 93 & 0.007 & 7.24 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
@ -848,17 +848,17 @@ AVXZ stands for aug-cc-pVXZ.
248 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 5.46 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
249 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 6.02 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
250 & & $^3B_1 (\pi \ra 3p)$ & R & 97 & & 6.59 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
251 & Glyoxal & $^1A_u (n \ra \pi^*)$ & V & 91 & 0.000 & 2.88 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
251 & Glyoxal & $^1A_u (n \ra \pi^*)$ & V & 91 & 0. & 2.88 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
252 & & $^1B_g (n \ra \pi^*)$ & V & 88 & & 4.24 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
253 & & $^1A_g (\text{double})$ & V & 0 & 0.000 & 5.61 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
253 & & $^1A_g (\text{double})$ & V & 0 & 0. & 5.61 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
254 & & $^1B_g (n \ra \pi^*)$ & V & 83 & & 6.57 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
255 & & $^1B_u (n \ra 3p)$ & R & 91 & 0.095 & 7.71 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
256 & & $^3A_u (n \ra \pi^*)$ & V & 97 & & 2.49 & CCSDT/AVTZ & Y \\
257 & & $^3B_g (n \ra \pi^*)$ & V & 97 & & 3.89 & CCSDT/AVTZ & Y \\
258 & & $^3B_u (\pi \ra \pi^*)$ & V & 98 & & 5.15 & CCSDT/AVTZ & Y \\
259 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 6.30 & CCSDT/AVTZ & Y \\
260 & HCCl & $^1A" (\si \ra \pi^*)$ & V & 94 & 0.003 & 1.98 & FCI/AVTZ & Y \\
261 & HCF & $^1A" (\si \ra \pi^*)$ & V & 95 & 0.006 & 2.49 & FCI/AVTZ & Y \\
260 & HCCl & $^1A" (\sigma \ra \pi^*)$ & V & 94 & 0.003 & 1.98 & FCI/AVTZ & Y \\
261 & HCF & $^1A" (\sigma \ra \pi^*)$ & V & 95 & 0.006 & 2.49 & FCI/AVTZ & Y \\
262 & HCP & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 94 & & 4.84 & FCI/AVTZ & Y \\
263 & & $^1\Delta (\pi \ra \pi^*)$ & V & 94 & & 5.15 & FCI/AVTZ & Y \\
264 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 3.47 & FCI/AVTZ & Y \\
@ -871,8 +871,8 @@ AVXZ stands for aug-cc-pVXZ.
271 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
272 & HPO & $^1A'' (n \ra \pi^*)$ & V & 90 & 0.003 & 2.47 & FCI/AVTZ & Y \\
273 & HPS & $^1A'' (n \ra \pi^*)$ & V & 90 & 0.001 & 1.59 & FCI/AVTZ & Y \\
274 & HSiF & $^1A'' (\si \ra \pi^*)$ & V & 93 & 0.024 & 3.05 & FCI/AVTZ & Y \\
275 & Hydrogen chloride & $^1\Pi CT$ & CT & 94 & 0.056 & 7.84 & FCI/AVTZ & Y \\
274 & HSiF & $^1A'' (\sigma \ra \pi^*)$ & V & 93 & 0.024 & 3.05 & FCI/AVTZ & Y \\
275 & Hydrogen chloride & $^1\Pi $ & CT & 94 & 0.056 & 7.84 & FCI/AVTZ & Y \\
276 & Hydrogen sulfide & $^1A_2 (n \ra 3p)$ & R & 94 & & 6.18 & FCI/AVTZ & Y \\
277 & & $^1B_1 (n \ra 3p)$ & R & 94 & 0.063 & 6.24 & FCI/AVTZ & Y \\
278 & & $^3A_2 (n \ra 3p)$ & R & 98 & & 5.81 & FCI/AVTZ & Y \\
@ -896,8 +896,8 @@ AVXZ stands for aug-cc-pVXZ.
296 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 5.61 & FCI/AVTZ & Y \\
297 & & $^3B_1 (n \ra 3p)$ & R & 98 & & 5.79 & FCI/AVTZ & Y \\
298 & & $^3A_2 (\pi \ra 3p)$ & R & 94 & & 7.12 & FCI/AVTZ & Y \\
299 & & $^1A^" [F] (\pi \ra \pi^*)$ & V & 87 & 0.000 & 1.00 & FCI/AVTZ & Y \\
300 & Maleimide & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0.000 & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
299 & & $^1A^" [F] (\pi \ra \pi^*)$ & V & 87 & 0. & 1.00 & FCI/AVTZ & Y \\
300 & Maleimide & $^1B_1 (n \ra \pi^*)$ & V & 87 & 0. & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
301 & & $^1A_2 (n \ra \pi^*)$ & V & 85 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
302 & & $^1B_2 (\pi \ra \pi^*)$ & V & 88 & 0.025 & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
303 & & $^1B_2 (\pi \ra \pi^*)$ & V & 89 & 0.373 & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
@ -914,16 +914,16 @@ AVXZ stands for aug-cc-pVXZ.
314 & & $^1A_1 (\pi \ra \pi^*)$ & V & 92 & 0.224 & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & N \\
315 & & $^3B_2 (\pi \ra \pi^*)$ & V & 97 & & 3.49 & CCSDT/AVTZ & Y \\
316 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 4.74 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
317 & Naphthalene & $^1B_{3u} (\pi \ra \pi^*)$ & V & 85 & 0.000 & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
317 & Naphthalene & $^1B_{3u} (\pi \ra \pi^*)$ & V & 85 & 0. & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
318 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 90 & 0.067 & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
319 & & $^1A_u (\pi \ra 3s)$ & R & 92 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
320 & & $^1B_{1g} (\pi \ra \pi^*)$ & V & 84 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
321 & & $^1A_g (\pi \ra \pi^*)$ & V & 83 & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
322 & & $^1B_{3g} (\pi \ra 3p)$ & R & 92 & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
323 & & $^1B_{2g} (\pi \ra 3p)$ & R & 92 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
324 & & $^1B_{3u} (\pi \ra \pi^*)$ & V & 90 & n.d. & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
325 & & $^1B_{1u} (\pi \ra 3s)$ & R & 91 & n.d. & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
326 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 90 & n.d. & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
324 & & $^1B_{3u} (\pi \ra \pi^*)$ & V & 90 & (\text{n.d.}) & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
325 & & $^1B_{1u} (\pi \ra 3s)$ & R & 91 & (\text{n.d.}) & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
326 & & $^1B_{2u} (\pi \ra \pi^*)$ & V & 90 & (\text{n.d.}) & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
327 & & $^1B_{1g} (\pi \ra \pi^*)$ & V & 87 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
328 & & $^1A_g (\pi \ra \pi^*)$ & V & 71 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
329 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 97 & & 3.17 & CC3/AVTZ & N \\
@ -934,23 +934,23 @@ AVXZ stands for aug-cc-pVXZ.
334 & & $^3A_g (\pi \ra \pi^*)$ & V & 97 & & 5.49 & CC3/AVTZ & N \\
335 & & $^3B_{1g} (\pi \ra \pi^*)$ & V & 95 & & 6.17 & CC3/AVTZ & N \\
336 & & $^3A_g (\pi \ra \pi^*)$ & V & 95 & & 6.39 & CC3/AVTZ & N \\
337 & Nitrosomethane & $^1A'' (n \ra \pi^*)$ & V & 93 & 0.000 & 1.96 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
338 & & $^1A' (\text{double})$ & V & 2 & 0.000 & 4.76 & FCI/AVTZ & Y \\
339 & & $^1A' n.d.$ & R & 90 & 0.006 & 6.29 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
337 & Nitrosomethane & $^1A'' (n \ra \pi^*)$ & V & 93 & 0. & 1.96 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
338 & & $^1A' (\text{double})$ & V & 2 & 0. & 4.76 & FCI/AVTZ & Y \\
339 & & $^1A' (\text{n.d.})$ & R & 90 & 0.006 & 6.29 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
340 & & $^3A'' (n \ra \pi^*)$ & V & 98 & & 1.16 & FCI/AVTZ & Y \\
341 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.60 & FCI/AVTZ & Y \\
342 & & $^1A'' [F] (n \ra \pi^*)$ & V & 92 & 0.000 & 1.67 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
343 & Nitroxyl (HNO) & $^1A'' (n \ra \pi^*)$ & V & 93 & 0.000 & 1.74 & FCI/AVTZ & Y \\
344 & & $^1A' (\text{double})$ & V & 0 & 0.000 & 4.33 & FCI/AVTZ & Y \\
345 & & $^1A' n.d.$ & R & 92 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
342 & & $^1A'' [F] (n \ra \pi^*)$ & V & 92 & 0. & 1.67 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
343 & Nitroxyl (HNO) & $^1A'' (n \ra \pi^*)$ & V & 93 & 0. & 1.74 & FCI/AVTZ & Y \\
344 & & $^1A' (\text{double})$ & V & 0 & 0. & 4.33 & FCI/AVTZ & Y \\
345 & & $^1A' (\text{n.d.})$ & R & 92 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
346 & & $^3A'' (n \ra \pi^*)$ & V & 99 & & 0.88 & FCI/AVTZ & Y \\
347 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.61 & FCI/AVTZ & Y \\
348 & Octatetraene & $^1B_u (\pi \ra \pi^*)$ & V & 91 & n.d. & 4.78 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
348 & Octatetraene & $^1B_u (\pi \ra \pi^*)$ & V & 91 & (\text{n.d.}) & 4.78 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
349 & & $^1A_g (\pi \ra \pi^*)$ & V & 63 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
350 & & $^3B_u (\pi \ra \pi^*)$ & V & 97 & & 2.36 & CC3/AVTZ & N \\
351 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 3.73 & CC3/AVTZ & N \\
352 & Propynal & $ ^1A'' (n \ra \pi^*)$ & V & 89 & 0.000 & 3.80 & CCSDT/AVTZ & Y \\
353 & & $^1A'' (\pi \ra \pi^*)$ & V & 92 & 0.000 & 5.54 & CCSDT/AVTZ & Y \\
352 & Propynal & $ ^1A'' (n \ra \pi^*)$ & V & 89 & 0. & 3.80 & CCSDT/AVTZ & Y \\
353 & & $^1A'' (\pi \ra \pi^*)$ & V & 92 & 0. & 5.54 & CCSDT/AVTZ & Y \\
354 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
355 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 4.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
356 & Pyrazine & $^1B_{3u} (n \ra \pi^*)$ & V & 90 & 0.006 & 4.15 & CCSDT/AVTZ & Y \\
@ -1019,10 +1019,10 @@ AVXZ stands for aug-cc-pVXZ.
419 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 5.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
420 & & $^3A_1 (\pi \ra \pi^*)$ & V & 97 & & 5.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
421 & & $^3B_1 (\pi \ra 3p)$ & R & 97 & & 5.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
422 & SiCl2 & $^1B_1 (\si \ra \pi^*)$ & V & 92 & 0.031 & 3.91 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
423 & & $^3B_1 (\si \ra \pi^*)$ & V & 98 & & 2.48 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
424 & Silylidene & $^1A_2 n.d.$ & R & 92 & & 2.11 & FCI/AVTZ & Y \\
425 & & $^1B_2 n.d.$ & R & 88 & 0.033 & 3.78 & FCI/AVTZ & Y \\
422 & SiCl2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 92 & 0.031 & 3.91 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
423 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 2.48 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
424 & Silylidene & $^1A_2 (\text{n.d.})$ & R & 92 & & 2.11 & FCI/AVTZ & Y \\
425 & & $^1B_2 (\text{n.d.})$ & R & 88 & 0.033 & 3.78 & FCI/AVTZ & Y \\
426 & Streptocyanine-1 & $^1B_2 (\pi \ra \pi^*)$ & V & 88 & 0.347 & 7.13 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
427 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 5.52 & FCI/AVTZ & Y \\
428 & Streptocyanine-3 & $^1B_2 (\pi \ra \pi^*)$ & V & 87 & 0.755 & 4.82 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
@ -1055,7 +1055,7 @@ AVXZ stands for aug-cc-pVXZ.
455 & & $^1A_1 (n \ra 3p)$ & R & 91 & 0.023 & 6.61 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
456 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 2.33 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
457 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 3.45 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
458 & Thioacrolein & $^1A'' (n \ra \pi^*)$ & V & 86 & 0.000 & 2.11 & CCSDT/AVTZ & Y \\
458 & Thioacrolein & $^1A'' (n \ra \pi^*)$ & V & 86 & 0. & 2.11 & CCSDT/AVTZ & Y \\
459 & & $^3A'' (n \ra \pi^*)$ & V & 96 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
460 & Thioformaldehyde & $^1A_2 (n \ra \pi^*)$ & V & 89 & & 2.22 & FCI/AVTZ & Y \\
461 & & $^1B_2 (n \ra 3s)$ & R & 92 & 0.012 & 5.96 & FCI/AVTZ & Y \\
@ -1069,14 +1069,14 @@ AVXZ stands for aug-cc-pVXZ.
469 & & $^1A_2 (\pi \ra 3s)$ & R & 92 & & 6.14 & CCSDT/AVTZ & Y \\
470 & & $^1B_1 (\pi \ra 3p)$ & R & 90 & 0.010 & 6.14 & CCSDT/AVTZ & Y \\
471 & & $^1A_2 (\pi \ra 3p)$ & R & 91 & & 6.21 & CCSDT/AVTZ & Y \\
472 & & $^1B_1 (\pi \ra 3s)$ & R & 92 & 0.000 & 6.49 & CCSDT/AVTZ & Y \\
472 & & $^1B_1 (\pi \ra 3s)$ & R & 92 & 0. & 6.49 & CCSDT/AVTZ & Y \\
473 & & $^1B_2 (\pi \ra 3p)$ & R & 92 & 0.082 & 7.29 & CCSDT/AVTZ & Y \\
474 & & $^1A_1 (\pi \ra \pi^*)$ & V & 86 & 0.314 & 7.31 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
475 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 3.97 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
476 & & $^3A_1 (\pi \ra \pi^*)$ & V & 97 & & 4.76 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
477 & & $^3B_1 (\pi \ra 3p)$ & R & 96 & & 5.93 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
478 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 6.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
479 & Thiopropynal & $^1A'' (n \ra \pi^*)$ & V & 87 & 0.000 & 2.03 & CCSDT/AVTZ & Y \\
479 & Thiopropynal & $^1A'' (n \ra \pi^*)$ & V & 87 & 0. & 2.03 & CCSDT/AVTZ & Y \\
480 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 1.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
481 & Triazine & $^1A_1'' (n \ra \pi^*)$ & V & 88 & & 4.72 & CCSDT/AVTZ & Y \\
482 & & $^1A_2'' (n \ra \pi^*)$ & V & 88 & 0.014 & 4.75 & CCSDT/AVTZ & Y \\
@ -1105,8 +1105,8 @@ AVXZ stands for aug-cc-pVXZ.
\begin{table}[htp]
\centering
\scriptsize
\caption{Theoretical best estimates TBEs (in eV) for the doublet-doublet transitions for the open-shell molecules belonging to QUEST\#4 obtained with the aug-cc-pVTZ basis set.
``Method'' indicates the protocol employed to compute the TBEs.}
\caption{Theoretical best estimates TBEs (in eV) for the doublet-doublet transitions of the open-shell molecules belonging to QUEST\#4.
These TBEs are obtained with the aug-cc-pVTZ basis set, and ``Method'' indicates the protocol employed to compute them.}
\label{tab:rad}
\begin{threeparttable}
\begin{tabular}{cllcl}
@ -1173,19 +1173,18 @@ AVXZ stands for aug-cc-pVXZ.
\section{Benchmarks}
\label{sec:bench}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
In this section, we report a comprehensive benchmark of various lower-order methods on the entire QUEST dataset for closed-shell compounds.
Statistical quantities are reported in Table \ref{tab:stat}, whereas the entire set of data are given in the {\SupInf}.
In this section, we report a comprehensive benchmark of various lower-order methods on the entire set of closed-shell compounds belonging to the QUEST database.
Statistical quantities are reported in Table \ref{tab:stat} (the entire set of data can be found in the {\SupInf}).
Additionally, we also provide a specific analysis for each type of excited states.
Hence, the statistical values are reported for various types of excited states and molecular sizes for the MSE and MAE.
The distribution of the errors in vertical excitation energies (with respect to the TBE/aug-cc-pVTZ reference values) are represented in Fig.~\ref{fig:QUEST_stat} for all the ``safe'' excitations having a dominant single excitation character (\ie, the double excitations are discarded).
\alert{Similar graphs are reported in the {\SupInf} for specific sets of transitions and molecules.}
%\hl{generer graphe en SI idem Fig 4 pour les subset S/T V/R npi/pp 1-3 / 4 / 5-6 / 7-10}
Similar graphs are reported in the {\SupInf} for specific sets of transitions and molecules.
%%% TABLE IV %%%
\begin{sidewaystable}
\scriptsize
\centering
\caption{Mean signed error (MSE), mean absolute error (MAE), root-mean-square error (RMSE), standard deviation of the errors (SDE), as well as the maximum positive [Max(+)] and negative [Max($-$)] errors with respect to the TBE/aug-cc-pVTZ for the entire QUEST database.
\caption{Mean signed error (MSE), mean absolute error (MAE), root-mean-square error (RMSE), standard deviation of the errors (SDE), as well as the maximum positive error [Max(+)] and negative error [Max($-$)] with respect to the TBE/aug-cc-pVTZ for the entire QUEST database.
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
For the MSE and MAE, the statistical values are reported for various types of excited states and molecular sizes.
All quantities are given in eV.
@ -1235,21 +1234,21 @@ MAE & & 0.22 & 0.16 & 0.22 & 0.11 & 0.12 & 0.05 & 0.04 & 0.02 & 0.20 & 0.22
\begin{figure}
\centering
\includegraphics[width=0.9\textwidth]{histograms}
\caption{Distribution of the error (in eV) in excitation energies (with respect to TBE/aug-cc-pVTZ values) for various methods for the entire QUEST database considering only closed-shell compounds.
Only the TBEs that are both safe and not related to double excited states are considered (see Table \ref{tab:TBE}).
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the entire QUEST database considering only closed-shell compounds.
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table \ref{tab:stat} for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively. The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.
\label{fig:QUEST_stat}}
\end{figure}
The most striking feature from the statistical indicators gathered in Table \ref{tab:stat} is the overall accuracy of CC3 with MAEs and MSEs systematically below the chemical accuracy threshold (errors $<$ 0.043 eV or 1 kcal/mol), irrespectively of the nature of the transition and the size of the molecule.
The most striking feature from the statistical indicators gathered in Table \ref{tab:stat} is the overall accuracy of CC3 with MAEs and MSEs systematically below the chemical accuracy threshold (errors $<$ 0.043 eV or 1 kcal/mol), irrespective of the nature of the transition and the size of the molecule.
CCSDR(3) are CCCSDT-3 can also be regarded as excellent performers with overall MAEs below $0.05$ eV, though one would notice a slight degradation of their performances for the $n \ra \pis$ excitations and the largest molecules of the database.
The other third-order method, ADC(3), which enjoys a lower computational cost, is significantly less accuracy and does not really improve upon its second-order analog, even for the largest systems considered here, observation in line with a previous analysis by some of the authors \cite{Loos_2020d}.
Nonetheless, ADC(3)'s accuracy improves in larger compounds, with a MAE of 0.24 eV (0.16 eV) for the subsets of the most compact (extended) compounds considered herein. The ADC(2.5) composite method introduced in Ref.~\cite{Loos_2020d}, which corresponds to grossly average the ADC(2) and ADC(3)
values, yield an appreciable accuracy improvement, as shown in Fig.~\ref{fig:QUEST_stat}. Indeed, we note that the MAE of 0.07 eV obtained for ``large'' compounds is comparable to the one obtained with CCSDR(3) and CCSDT-3 for these molecules. All these third-order methods
are rather equally efficient for valence and Rydberg transitions.
Concerning the second-order methods (which can be applied to larger molecules than the ones considered here), in terms of MAEs, we have the following ranking: EOM-MP2 $\approx$ CIS(D) $<$ CC2 $\approx$ ADC(2) $<$ CCSD $\approx$ STEOM-CCSD which fits our previous conclusions on the specific subsets \cite{Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020d}.
Concerning the second-order methods (which have the indisputable advantage to be applicable to larger molecules than the ones considered here), we have the following ranking in terms of MAEs: EOM-MP2 $\approx$ CIS(D) $<$ CC2 $\approx$ ADC(2) $<$ CCSD $\approx$ STEOM-CCSD, which fits our previous conclusions on the specific subsets \cite{Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020d}.
A very similar ranking is obtained when one looks at the MSEs.
It is noteworthy that the performances of EOM-MP2 and CCSD are getting notably worse when the system size increases, while CIS(D) and STEOM-CCSD have a very stable behavior with respect to system size.
Indeed, the EOM-MP2 MAE attains 0.42 eV for molecules containing between 7 and 10 non-hydrogen atoms, whereas the CCSD tendency to overshoot the transition energies yield a MSE of 0.22 eV for the same set (a rather large error).
@ -1392,20 +1391,20 @@ and the value is considered as not safe when one or more value as not safe
\label{sec:ccl}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
In the present review article, we have presented and extended the QUEST database of highly-accurate excitation energies for molecules systems \cite{Loos_2020a,Loos_2018a,Loos_2019,Loos_2020b,Loos_2020c} that we started building
in 2018 and that is now composed by more than 500 vertical excitations, many of which can be reasonably considered as within 1 kcal/mol (or less) of the FCI limit for the considered (accurate) geometry and basis set (\emph{aug}-cc-pVTZ).
in 2018 and that is now composed by more than 500 vertical excitations, many of which can be reasonably considered as within 1 kcal/mol (or less) of the FCI limit for the considered CC3/aug-cc-pVTZ geometry and basis set (\emph{aug}-cc-pVTZ).
In particular, we have detailed the specificities of our protocol by providing computational details regarding geometries, basis sets, as well as reference and benchmarked computational methods. The content of our five QUEST subsets has
been presented in details, and for each of them, we have provided the number of reference excitation energies, the nature and size of the molecules, the list of benchmarked methods, as well as other specificities. Importantly, we have
been presented in details, and for each of them, we have provided the number of reference excitation energies, the nature and size of the molecules, the list of benchmarked methods, as well as other useful specificities. Importantly, we have
proposed a new method to faithfully estimate the extrapolation error in SCI calculations. This new method based on Gaussian random variables has been tested by computing additional FCI values for five- and six-membered rings.
After having discussed the generation of our TBEs, we have reported a comprehensive benchmark for a significant number of methods on the entire QUEST set with, in addition, a specific analysis for each type of excited states.
Finally, the main features of the website specifically designed to gather the entire data generated during these past few years have been presented and discussed.
Paraphrasing Thiel's conclusions \cite{Schreiber_2008}, we hope that not only the QUEST database will be used for further benchmarking and testing, but that other research groups will also improve it, providing not only corrections
(inevitable in such a large data set), but more importantly extensions with both improved estimates for some compounds and states, or new molecules.
In that framework, we provide in the {\SupInf} a file with all our benchmark data.
In this framework, we provide in the {\SupInf} a file with all our benchmark data.
Regarding future improvements and extensions, we would like to mention that although our present goal is to produce chemically accurate vertical excitation energies, we are currently devoting great efforts to obtain highly-accurate excited-state properties \cite{Hodecker_2019,Eriksen_2020b} as such dipoles and oscillator strengths for molecules of small and medium sizes \cite{Chrayteh_2021,Sarkar_2021}, so as to complete previous efforts aiming at determining accurate excited-state geometries \cite{Budzak_2017,Jacquemin_2018}.
Reference ground-state properties (such as correlation energies and atomization energies) are also being currently produced \cite{Scemama_2020,Loos_2020f}.
Besides this, because computing 500 (or so) excitation energies can be a costly exercise even with effective computational approaches, we are planning on developing a ``diet set'' following the philosophy of the ``diet GMTKN55'' set proposed recently by Gould \cite{Gould_2018b}.
Besides this, because computing 500 (or so) excitation energies can be a costly exercise even with cheap computational methods, we are planning on developing a ``diet set'' following the philosophy of the ``diet GMTKN55'' set proposed recently by Gould \cite{Gould_2018b}.
We hope to report on this in the new future.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@ -1423,9 +1422,9 @@ DJ acknowledges the \textit{R\'egion des Pays de la Loire} for financial support
The authors have declared no conflicts of interest for this article.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section*{Supporting Information}
\section*{supporting information}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Cartesian coordinates of each molecules (in bohr), Python code associated with the procedure to compute the extrapolated FCI excitation energies and their associated error bars (as well as additional examples for smaller systems), a detailed discussion of each molecule of the QUEST\#5 subset including comparisons with literature data, Excel spreadsheet gathering all benchmark data and additional statistical analyses for various molecule and excitation subsets.
Cartesian coordinates of each molecule (in bohr), Python code associated with the algorithm employed to compute the extrapolated FCI excitation energies and their associated error bars (as well as additional examples for smaller systems), a detailed discussion of each molecule of the QUEST\#5 subset including comparisons with literature data, Excel spreadsheet gathering all benchmark data and additional statistical analyses for various molecular and excitation subsets.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\bibliography{QUESTDB}