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Data/QUESTDB.nb
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1 & Acetaldehyde & $^1A'' (n \ra \pi^*)$ & V & 91 & 0. & 4.31 & FCI/AVTZ & Y \\
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2 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.97 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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3 & Acetone & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 4.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
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4 & & $^1B_2 (n \ra 3s)$ & R & 90 & 0. & 6.46 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
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5 & & $^1A_2 (n \ra 3p)$ & R & 90 & & 7.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
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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 \\
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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 \\
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8 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 4.13 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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9 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 6.25 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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10 & Acetylene & $^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 96 & & 7.10 & FCI/AVTZ & Y \\
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11 & & $^1\Delta_u (\pi \ra \pi^*)$ & V & 93 & & 7.44 & FCI/AVTZ & Y \\
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12 & & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 99 & & 5.53 & FCI/AVTZ & Y \\
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13 & & $^3\Delta_u (\pi \ra \pi^*)$ & V & 99 & & 6.40 & FCI/AVTZ & Y \\
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14 & & $^3\Sigma_u^- (\pi \ra \pi^*)$ & V & 98 & & 7.08 & FCI/AVTZ & Y \\
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15 & & $^1A_u [F] (\pi \ra \pi^*)$ & V & 95 & & 3.64 & FCI/AVTZ & Y \\
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16 & & $^1A_2 [F] (\pi \ra \pi^*)$ & V & 95 & & 3.85 & FCI/AVTZ & Y \\
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17 & Acrolein & $^1A'' (n \ra \pi^*)$ & V & 87 & 0. & 3.78 & FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
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18 & & $^1A' (\pi \ra \pi^*)$ & V & 91 & 0.344 & 6.69 & CCSDT/AVTZ & Y \\
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19 & & $^1A'' (n \ra \pi^*)$ & V & 79 & 0. & 6.72 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
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20 & & $^1A' (n \ra 3s)$ & R & 89 & 0.109 & 7.08 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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21 & & $^1A' (\text{double})$ & V & 75 & (\text{n.d.}) & 7.87 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
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22 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.51 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
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23 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 3.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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24 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 6.18 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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25 & & $^3A'' (n \ra \pi^*)$ & V & 92 & & 6.54 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N \\
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26 & Ammonia & $^1A_2 (n \ra 3s)$ & R & 93 & 0.086 & 6.59 & FCI/AVTZ & Y \\
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27 & & $^1E (n \ra 3p)$ & R & 93 & 0.006 & 8.16 & FCI/AVTZ & Y \\
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28 & & $^1A_1 (n \ra 3p)$ & R & 94 & 0.003 & 9.33 & FCI/AVTZ & Y \\
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29 & & $^1A_2 (n \ra 3s)$ & R & 93 & 0.008 & 9.96 & FCI/AVTZ & Y \\
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30 & & $^3A_2 (n \ra 3s)$ & R & 98 & & 6.31 & FCI/AVTZ & Y \\
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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 \\
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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 \\
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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 \\
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34 & & $^1B_{2g} (n \ra \pi^*)$ & V & 87 & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
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35 & & $^1B_{2g} (n \ra \pi^*)$ & V & 84 & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
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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 \\
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37 & & $^1A_u (n \ra \pi^*)$ & V & 83 & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
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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 \\
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39 & & $^1A_g (\pi \ra \pi^*)$ & V & 85 & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
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40 & & $^1A_u (n \ra \pi^*)$ & V & 84 & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
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41 & & $^1A_g (n \ra 3s)$ & R & 90 & & 6.50 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
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42 & & $^3B_{3g} (n \ra \pi^*)$ & V & 96 & & 2.82 & CC3/AVTZ & N \\
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43 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 97 & & 3.67 & CC3/AVTZ & N \\
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44 & & $^3B_{3u} (\pi \ra \pi^*)$ & V & 97 & & 3.75 & CC3/AVTZ & N \\
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45 & & $^3B_{1u} (n \ra \pi^*)$ & V & 97 & & 3.77 & CC3/AVTZ & N \\
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46 & & $^3B_{2g} (n \ra \pi^*)$ & V & 96 & & 4.34 & CC3/AVTZ & N \\
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47 & & $^3B_{2g} (n \ra \pi^*)$ & V & 95 & & 4.61 & CC3/AVTZ & N \\
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48 & & $^3B_{3u} (\pi \ra \pi^*)$ & V & 96 & & 4.75 & CC3/AVTZ & N \\
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49 & & $^3A_u (n \ra \pi^*)$ & V & 96 & & 4.87 & CC3/AVTZ & N \\
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50 & Beryllium & $^1D (\text{double})$ & R & 32 & & 7.15 & FCI/AVTZ & Y \\
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51 & Benzene & $^1B_{2u} (\pi \ra \pi^*)$ & V & 86 & & 5.06 & CCSDT/AVTZ & Y \\
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52 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 92 & & 6.45 & CCSDT/AVTZ & Y \\
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53 & & $^1E_{1g} (\pi \ra 3s)$ & R & 92 & & 6.52 & CCSDT/AVTZ & Y \\
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54 & & $^1A_{2u} (\pi \ra 3p)$ & R & 93 & 0.066 & 7.08 & CCSDT/AVTZ & Y \\
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55 & & $^1E_{2u} (\pi \ra 3p)$ & R & 92 & & 7.15 & CCSDT/AVTZ & Y \\
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56 & & $^1E_{2g} (\pi \ra \pi^*)$ & V & 73 & & 8.28 & FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
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57 & & $^1A_{1g} (\text{double})$ & V & IntegerPart["(\\text{n.d.})"] & & 10.55 & XMS-CASPT2/AVTZ & N \\
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58 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 98 & & 4.16 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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59 & & $^3E_{1u} (\pi \ra \pi^*)$ & V & 97 & & 4.85 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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60 & & $^3B_{2u} (\pi \ra \pi^*)$ & V & 98 & & 5.81 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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61 & Benzoquinone & $^1B_{1g} (n \ra \pi^*)$ & V & 85 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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62 & & $^1A_u (n \ra \pi^*)$ & V & 84 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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63 & & $^1A_g (\text{double})$ & V & 0 & & 4.57 & NEVPT2/AVTZ & N \\
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64 & & $^1B_{3g} (\pi \ra \pi^*)$ & V & 88 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
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65 & & $^1B_{1u} (\pi \ra \pi^*)$ & V & 88 & 0.471 & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
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66 & & $^1B_{3u} (n \ra \pi^*)$ & V & 79 & 0.001 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
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67 & & $^1B_{2g} (n \ra \pi^*)$ & V & 76 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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68 & & $^1A_u (n \ra \pi^*)$ & V & 74 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
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69 & & $^1B_{1g} (n \ra \pi^*)$ & V & 83 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
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70 & & $^1B_{2g} (n \ra \pi^*)$ & V & 86 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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71 & & $^3B_{1g} (n \ra \pi^*)$ & V & 96 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
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72 & & $^3A_u (n \ra \pi^*)$ & V & 95 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
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73 & & $^3B_{1u} (\pi \ra \pi^*)$ & V & 97 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
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74 & & $^3B_{3g} (\pi \ra \pi^*)$ & V & 97 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
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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 \\
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76 & & $^1B_g (\pi \ra 3s)$ & R & 94 & & 6.33 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
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77 & & $^1A_g (\pi \ra \pi^*)$ & V & 75 & & 6.50 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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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 \\
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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 \\
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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 \\
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81 & & $^3B_u (\pi \ra \pi^*)$ & V & 98 & & 3.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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82 & & $^3A_g (\pi \ra \pi^*)$ & V & 98 & & 5.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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83 & & $^3B_g (\pi \ra 3s)$ & R & 97 & & 6.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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84 & Carbon Dimer & $^1\Delta_g (\text{double})$ & R & 0 & & 2.09 & FCI/AVTZ & Y \\
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85 & & $^1\Sigma^+_g (\text{double})$ & R & 0 & & 2.42 & FCI/AVTZ & Y \\
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86 & Carbon monoxide & $^1\Pi (n \ra \pi^*)$ & V & 93 & 0.168 & 8.49 & FCI/AVTZ & Y \\
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87 & & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 93 & & 9.92 & FCI/AVTZ & Y \\
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88 & & $^1\Delta (\pi \ra \pi^*)$ & V & 91 & & 10.06 & FCI/AVTZ & Y \\
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89 & & $^1\Sigma^+ (\text{n.d.})$ & R & 91 & 0.003 & 10.95 & FCI/AVTZ & Y \\
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90 & & $^1\Sigma^+ (\text{n.d.})$ & R & 92 & 0.200 & 11.52 & FCI/AVTZ & Y \\
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91 & & $^1\Pi (\text{n.d.})$ & R & 92 & 0.106 & 11.72 & FCI/AVTZ & Y \\
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92 & & $^3\Pi (n \ra \pi^*)$ & V & 98 & & 6.28 & FCI/AVTZ & Y \\
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93 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 8.45 & FCI/AVTZ & Y \\
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94 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 9.27 & FCI/AVTZ & Y \\
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95 & & $^3\Sigma^- (\pi \ra \pi^*)$ & V & 97 & & 9.80 & FCI/AVTZ & Y \\
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96 & & $^3\Sigma^+ (\text{n.d.})$ & R & 98 & & 10.47 & FCI/AVTZ & Y \\
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97 & Carbon Dimer & $^1\Delta_g (\text{double})$ & R & 1 & & 5.22 & FCI/AVTZ & Y \\
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98 & & $^1\Sigma^+_g (\text{double})$ & R & 1 & & 5.91 & FCI/AVTZ & Y \\
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99 & Carbonylfluoride & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 7.31 & FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
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100 & & $^3A_2 (n \ra \pi^*)$ & V & 97 & & 7.06 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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101 & CCl2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 93 & 0.002 & 2.59 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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102 & & $^1A_2 (\text{n.d.})$ & V & 88 & & 4.40 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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103 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 98 & & 1.22 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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104 & & $^3A_2 (\text{n.d.})$ & V & 96 & & 4.31 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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105 & CClF & $^1A" (\sigma \ra \pi^*)$ & V & 93 & 0.007 & 3.57 & FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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106 & CF2 & $^1B_1 (\sigma \ra \pi^*)$ & V & 94 & 0.034 & 5.09 & FCI/AVTZ & Y \\
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107 & & $^3B_1 (\sigma \ra \pi^*)$ & V & 99 & & 2.77 & FCI/AVTZ & Y \\
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108 & Cyanoacetylene & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 94 & & 5.80 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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109 & & $^1\Delta (\pi \ra \pi^*)$ & V & 94 & & 6.07 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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110 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 4.44 & CCSDT/AVTZ & Y \\
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111 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 5.21 & CCSDT/AVTZ & Y \\
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112 & & $^1A'' [F] (\pi \ra \pi^*)$ & V & 93 & 0.004 & 3.54 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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113 & Cyanoformaldehyde & $^1A'' (n \ra \pi^*)$ & V & 89 & 0.001 & 3.81 & CCSDT/AVTZ & Y \\
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114 & & $^1A'' (\pi \ra \pi^*)$ & V & 91 & 0. & 6.46 & CCSDT/AVTZ & Y \\
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115 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.44 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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116 & & $^3A' (\pi \ra \pi^*)$ & V & 98 & & 5.01 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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117 & Cyanogen & $ ^1\Sigma_u^- (\pi \ra \pi^*)$ & V & 94 & & 6.39 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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118 & & $ ^1\Delta_u (\pi \ra \pi^*)$ & V & 93 & & 6.66 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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119 & & $ ^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 98 & & 4.91 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y \\
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120 & & $ ^1\Sigma_u^- [F] (\pi \ra \pi^*)$ & V & 93 & & 5.05 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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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 \\
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122 & & $^1A_2 (\pi \ra 3s)$ & R & 94 & & 5.78 & CCSDT/AVTZ & Y \\
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123 & & $^1B_1 (\pi \ra 3p)$ & R & 94 & 0.037 & 6.41 & CCSDT/AVTZ & Y \\
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124 & & $^1A_2 (\pi \ra 3p)$ & R & 93 & & 6.46 & CCSDT/AVTZ & Y \\
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125 & & $^1B_2 (\pi \ra 3p)$ & R & 94 & 0.046 & 6.56 & CCSDT/AVTZ & Y \\
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126 & & $^1A_1 (\pi \ra \pi^*)$ & V & 78 & 0.010 & 6.52 & CCSDT/AVTZ & N \\
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127 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 3.31 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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128 & & $^3A_1 (\pi \ra \pi^*)$ & V & 98 & & 5.11 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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129 & & $^3A_2 (\pi \ra 3s)$ & R & 97 & & 5.73 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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130 & & $^3B_1 (\pi \ra 3p)$ & R & 97 & & 6.36 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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131 & Cyclopentadienone & $^1A_2 (n \ra \pi^*)$ & V & 88 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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132 & & $^1B_2 (\pi \ra \pi^*)$ & V & 91 & 0.004 & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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133 & & $^1B_1 (\text{double})$ & V & 3 & 0. & 5.02 & NEVPT2/AVTZ & N \\
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134 & & $^1A_1 (\text{double})$ & V & 49 & 0.131 & 6.00 & NEVPT2/AVTZ & N \\
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135 & & $^1A_1 (\pi \ra \pi^*)$ & V & 73 & 0.090 & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N \\
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136 & & $^3B_2 (\pi \ra \pi^*)$ & V & 98 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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137 & & $^3A_2 (n \ra \pi^*)$ & V & 96 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y \\
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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. & 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 & $^1B_1 (\sigma \ra \pi^*)$ & 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 \\
|
||||
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. & 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 \\
|
||||
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 \\
|
||||
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 & $^1A'' (\sigma \ra \pi^*)$ & 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 & 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 \\
|
||||
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 & 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 \\
|
||||
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 \\
|
||||
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 & (\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 \\
|
||||
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. & 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 \\
|
||||
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 & $^1B_1 (\sigma \ra \pi^*)$ & 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 \\
|
||||
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@ -1,13 +1,117 @@
|
||||
%% This BibTeX bibliography file was created using BibDesk.
|
||||
%% http://bibdesk.sourceforge.net/
|
||||
|
||||
%% Created for Pierre-Francois Loos at 2020-11-19 11:36:40 +0100
|
||||
%% Created for Pierre-Francois Loos at 2020-11-23 11:06:10 +0100
|
||||
|
||||
|
||||
%% Saved with string encoding Unicode (UTF-8)
|
||||
|
||||
|
||||
|
||||
@article{Loos_2019d,
|
||||
author = {P. F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner},
|
||||
date-added = {2020-11-23 11:06:04 +0100},
|
||||
date-modified = {2020-11-23 11:06:04 +0100},
|
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doi = {10.1021/acs.jpclett.9b01176},
|
||||
journal = {J. Phys. Chem. Lett.},
|
||||
pages = {2931--2937},
|
||||
title = {A Density-Based Basis-Set Correction for Wave Function Theory},
|
||||
volume = {10},
|
||||
year = {2019},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}}
|
||||
|
||||
@article{Hodecker_2019,
|
||||
author = {Hodecker,Manuel and Rehn,Dirk R. and Dreuw,Andreas and H{\"o}fener,Sebastian},
|
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date-added = {2020-11-21 14:02:13 +0100},
|
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date-modified = {2020-11-21 14:02:18 +0100},
|
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doi = {10.1063/1.5093606},
|
||||
journal = {J. Chem. Phys.},
|
||||
pages = {164125},
|
||||
title = {Similarities and Differences of the Lagrange Formalism and the Intermediate State Representation in the Treatment of Molecular Properties},
|
||||
volume = {150},
|
||||
year = {2019},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063/1.5093606}}
|
||||
|
||||
@article{Eriksen_2020b,
|
||||
author = {Eriksen,Janus J. and Gauss,J{\"u}rgen},
|
||||
date-added = {2020-11-21 14:00:05 +0100},
|
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date-modified = {2020-11-21 14:00:19 +0100},
|
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|
||||
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|
||||
pages = {154107},
|
||||
title = {Ground and excited state first-order properties in many-body expanded full configuration interaction theory},
|
||||
volume = {153},
|
||||
year = {2020},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063/5.0024791}}
|
||||
|
||||
@article{Kannar_2017,
|
||||
author = {K{\'a}nn{\'a}r, D{\'a}niel and Tajti, Attila and Szalay, P{\'e}ter G.},
|
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date-added = {2020-11-20 15:16:30 +0100},
|
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date-modified = {2020-11-20 15:16:44 +0100},
|
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doi = {10.1021/acs.jctc.6b00875},
|
||||
journal = {J. Chem. Theory Comput.},
|
||||
pages = {202--209},
|
||||
title = {Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets},
|
||||
volume = {13},
|
||||
year = {2017},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00875}}
|
||||
|
||||
@article{Watson_2013,
|
||||
author = {Watson, Thomas J. and Lotrich, Victor F. and Szalay, Peter G. and Perera, Ajith and Bartlett, Rodney J.},
|
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|
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doi = {10.1021/jp308634q},
|
||||
journal = {J. Phys. Chem. A},
|
||||
pages = {2569-2579},
|
||||
title = {Benchmarking for Perturbative Triple-Excitations in EE-EOM-CC Methods},
|
||||
volume = {117},
|
||||
year = {2013},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp308634q}}
|
||||
|
||||
@article{Jacquemin_2018,
|
||||
author = {Jacquemin, Denis},
|
||||
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|
||||
journal = {J. Chem. Theory Comput.},
|
||||
pages = {1534--1543},
|
||||
title = {What is the Key for Accurate Absorption and Emission Calculations ? Energy or Geometry ?},
|
||||
volume = {14},
|
||||
year = {2018}}
|
||||
|
||||
@article{Oruganti_2016,
|
||||
author = {Baswanth Oruganti and Changfeng Fang and Bo Durbeej},
|
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|
||||
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|
||||
journal = {Mol. Phys.},
|
||||
pages = {3448-3463},
|
||||
title = {Assessment of a Composite CC2/DFT Procedure for Calculating 0--0 Excitation Energies of Organic Molecules},
|
||||
volume = {114},
|
||||
year = {2016},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2016.1235736}}
|
||||
|
||||
@article{Jacquemin_2012,
|
||||
author = {Jacquemin , Denis and Planchat, Aur{\'e}lien and Adamo, Carlo and Mennucci, Benedetta},
|
||||
date-added = {2020-11-20 11:05:51 +0100},
|
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date-modified = {2020-11-20 11:05:57 +0100},
|
||||
journal = {J. Chem. Theory Comput.},
|
||||
pages = {2359--2372},
|
||||
title = {A TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes},
|
||||
volume = {8},
|
||||
year = {2012}}
|
||||
|
||||
@article{Crespo_2018,
|
||||
author = {Crespo-Otero, Rachel and Barbatti, Mario},
|
||||
date-added = {2020-11-20 10:59:15 +0100},
|
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date-modified = {2020-11-20 10:59:30 +0100},
|
||||
doi = {10.1021/acs.chemrev.7b00577},
|
||||
journal = {Chem. Rev.},
|
||||
pages = {7026--7068},
|
||||
title = {Recent Advances and Perspectives on Nonadiabatic Mixed Quantum--Classical Dynamics},
|
||||
volume = {118},
|
||||
year = {2018},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.7b00577}}
|
||||
|
||||
@article{Svensson_1996a,
|
||||
author = {Svensson, Mats and Humbel, St{\'e}phane and Froese, Robert D. J. and Matsubara, Toshiaki and Sieber, Stefan and Morokuma, Keiji},
|
||||
date-added = {2020-11-19 11:33:34 +0100},
|
||||
@ -273,10 +377,10 @@
|
||||
year = {2020},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063/5.0026324}}
|
||||
|
||||
@article{Loos_2020f,
|
||||
@article{Loos_2020e,
|
||||
author = {Loos,Pierre-Fran{\c c}ois and Damour,Yann and Scemama,Anthony},
|
||||
date-added = {2020-11-04 21:14:08 +0100},
|
||||
date-modified = {2020-11-04 21:14:48 +0100},
|
||||
date-modified = {2020-11-23 11:02:43 +0100},
|
||||
doi = {10.1063/5.0027617},
|
||||
eprint = {https://doi.org/10.1063/5.0027617},
|
||||
journal = {J. Chem. Phys.},
|
||||
@ -1326,16 +1430,6 @@
|
||||
title = {Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method},
|
||||
year = {2020}}
|
||||
|
||||
@misc{Loos_2020e,
|
||||
archiveprefix = {arXiv},
|
||||
author = {Pierre-Fran{\c c}ois Loos and Yann Damour and Anthony Scemama},
|
||||
date-added = {2020-09-04 09:47:52 +0200},
|
||||
date-modified = {2020-10-26 10:05:30 +0100},
|
||||
eprint = {2008.11145},
|
||||
primaryclass = {physics.chem-ph},
|
||||
title = {The performance of CIPSI on the ground state electronic energy of benzene},
|
||||
year = {2020}}
|
||||
|
||||
@article{Send_2011a,
|
||||
abstract = { We compile a 109-membered benchmark set of adiabatic excitation energies (AEEs) from high-resolution gas-phase experiments. Our data set includes a variety of organic chromophores with up to 46 atoms, radicals, and inorganic transition metal compounds. Many of the 91 molecules in our set are relevant to atmospheric chemistry, photovoltaics, photochemistry, and biology. The set samples valence, Rydberg, and ionic states of various spin multiplicities. As opposed to vertical excitation energies, AEEs are rigorously defined by energy differences of vibronic states, directly observable, and insensitive to errors in equilibrium structures. We supply optimized ground state and excited state structures, which allows fast and convenient evaluation of AEEs with two single-point energy calculations per system. We apply our benchmark set to assess the performance of time-dependent density functional theory using common semilocal functionals and the configuration interaction singles method. Hybrid functionals such as B3LYP and PBE0 yield the best results, with mean absolute errors around 0.3 eV. We also investigate basis set convergence and correlations between different methods and between the magnitude of the excited state relaxation energy and the AEE error. A smaller, 15-membered subset of AEEs is introduced and used to assess the correlated wave function methods CC2 and ADC(2). These methods improve upon hybrid TDDFT for systems with single-reference ground states but perform less well for radicals and small-gap transition metal compounds. None of the investigated methods reaches ``chemical accuracy'' of 0.05 eV in AEEs. },
|
||||
author = {Send, Robert and K{\"u}hn, Michael and Furche, Filipp},
|
||||
@ -2538,7 +2632,7 @@
|
||||
title = {Many-Body Effective Energy Theory: Photoemission at Strong Correlation},
|
||||
volume = {15},
|
||||
year = {2019},
|
||||
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00427}}
|
||||
|
||||
@article{Dreuw_2005,
|
||||
|
||||
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Load Diff
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Manuscript/SI/QUEST_geometries.tgz
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Manuscript/SI/QUEST_geometries.tgz
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Reference in New Issue
Block a user