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1 & Acetaldehyde & $^1A'' (n \ra \pi^*)$ & V & 91 & 0. & 4.31 & exFCI/AVTZ & Y \\
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2 & & $^3A'' (n \ra \pi^*)$ & V & 97 & & 3.97 & exFCI/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 & exFCI/AVTZ & Y \\
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11 & & $^1\Delta_u (\pi \ra \pi^*)$ & V & 93 & & 7.44 & exFCI/AVTZ & Y \\
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12 & & $^3\Sigma_u^+ (\pi \ra \pi^*)$ & V & 99 & & 5.53 & exFCI/AVTZ & Y \\
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13 & & $^3\Delta_u (\pi \ra \pi^*)$ & V & 99 & & 6.40 & exFCI/AVTZ & Y \\
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14 & & $^3\Sigma_u^- (\pi \ra \pi^*)$ & V & 98 & & 7.08 & exFCI/AVTZ & Y \\
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15 & & $^1A_u [F] (\pi \ra \pi^*)$ & V & 95 & & 3.64 & exFCI/AVTZ & Y \\
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16 & & $^1A_2 [F] (\pi \ra \pi^*)$ & V & 95 & & 3.85 & exFCI/AVTZ & Y \\
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17 & Acrolein & $^1A'' (n \ra \pi^*)$ & V & 87 & 0. & 3.78 & exFCI/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 & n.d. & 7.87 & exFCI/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 & exFCI/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 & exFCI/AVTZ & Y \\
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27 & & $^1E (n \ra 3p)$ & R & 93 & 0.006 & 8.16 & exFCI/AVTZ & Y \\
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28 & & $^1A_1 (n \ra 3p)$ & R & 94 & 0.003 & 9.33 & exFCI/AVTZ & Y \\
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29 & & $^1A_2 (n \ra 3s)$ & R & 93 & 0.008 & 9.96 & exFCI/AVTZ & Y \\
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30 & & $^3A_2 (n \ra 3s)$ & R & 98 & & 6.31 & exFCI/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 & 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 & 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 & exFCI/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 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y \\
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57 & & $^1A_{1g} (\text{double})$ & V & IntegerPart["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 & exFCI/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 & exFCI/AVTZ & Y \\
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85 & & $^1\Sigma^+_g (\text{double})$ & R & 0 & & 2.42 & exFCI/AVTZ & Y \\
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86 & Carbon monoxide & $^1\Pi (n \ra \pi^*)$ & V & 93 & 0.168 & 8.49 & exFCI/AVTZ & Y \\
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87 & & $^1\Sigma^- (\pi \ra \pi^*)$ & V & 93 & & 9.92 & exFCI/AVTZ & Y \\
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88 & & $^1\Delta (\pi \ra \pi^*)$ & V & 91 & & 10.06 & exFCI/AVTZ & Y \\
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89 & & $^1\Sigma^+ n.d.$ & R & 91 & 0.003 & 10.95 & exFCI/AVTZ & Y \\
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90 & & $^1\Sigma^+ n.d.$ & R & 92 & 0.200 & 11.52 & exFCI/AVTZ & Y \\
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91 & & $^1\Pi n.d.$ & R & 92 & 0.106 & 11.72 & exFCI/AVTZ & Y \\
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92 & & $^3\Pi (n \ra \pi^*)$ & V & 98 & & 6.28 & exFCI/AVTZ & Y \\
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93 & & $^3\Sigma^+ (\pi \ra \pi^*)$ & V & 98 & & 8.45 & exFCI/AVTZ & Y \\
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94 & & $^3\Delta (\pi \ra \pi^*)$ & V & 98 & & 9.27 & exFCI/AVTZ & Y \\
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95 & & $^3\Sigma^- (\pi \ra \pi^*)$ & V & 97 & & 9.80 & exFCI/AVTZ & Y \\
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96 & & $^3\Sigma^+ n.d.$ & R & 98 & & 10.47 & exFCI/AVTZ & Y \\
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97 & Carbon Dimer & $^1\Delta_g (\text{double})$ & R & 1 & & 5.22 & exFCI/AVTZ & Y \\
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98 & & $^1\Sigma^+_g (\text{double})$ & R & 1 & & 5.91 & exFCI/AVTZ & Y \\
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99 & Carbonylfluoride & $^1A_2 (n \ra \pi^*)$ & V & 91 & & 7.31 & exFCI/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 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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101 & CCl2 & $^1B_1 (\si \ra \pi^*)$ & V & 93 & 0.002 & 2.59 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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102 & & $^1A_2 n.d.$ & V & 88 & & 4.40 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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103 & & $^3B_1 (\si \ra \pi^*)$ & V & 98 & & 1.22 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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104 & & $^3A_2 n.d.$ & V & 96 & & 4.31 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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105 & CClF & $^1A" (\si \ra \pi^*)$ & V & 93 & 0.007 & 3.57 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y \\
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106 & CF2 & $^1B_1 (\si \ra \pi^*)$ & V & 94 & 0.034 & 5.09 & exFCI/AVTZ & Y \\
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107 & & $^3B_1 (\si \ra \pi^*)$ & V & 99 & & 2.77 & exFCI/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 & exFCI/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 \\
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139 & & $^3B_1 (\text{double})$ & V & 10 & & 4.91 & NEVPT2/AVTZ & N \\
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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 & $^1B_1 (\si \ra \pi^*)$ & 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 \\
|
||||
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 & 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 \\
|
||||
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 & 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 \\
|
||||
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 \\
|
||||
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 & 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 \\
|
||||
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 & 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 \\
|
||||
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 & 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 \\
|
||||
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 & $^1B_1 (\si \ra \pi^*)$ & 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 \\
|
||||
35
Data/acetaldehyde_1_AVDZ.dat
Normal file
35
Data/acetaldehyde_1_AVDZ.dat
Normal file
|
|
@ -0,0 +1,35 @@
|
|||
3
|
||||
11
|
||||
1675
|
||||
4578
|
||||
12520
|
||||
34208
|
||||
79968
|
||||
191660
|
||||
484134
|
||||
1279638
|
||||
3362249
|
||||
9094427
|
||||
24480467
|
||||
-152.94410318 -152.77583799 -152.66832658
|
||||
-153.09921647 -152.93358051 -152.85090291
|
||||
-153.18891327 -153.02156173 -152.91614073
|
||||
-153.26224754 -153.09571699 -152.97878421
|
||||
-153.30755083 -153.14155861 -153.03391259
|
||||
-153.33981182 -153.17886410 -153.08064298
|
||||
-153.36567399 -153.20612162 -153.11202005
|
||||
-153.38686837 -153.22405254 -153.12944601
|
||||
-153.39782228 -153.23644828 -153.13803232
|
||||
-153.40481603 -153.24440017 -153.14431662
|
||||
-153.41185072 -153.25099739 -153.15175250
|
||||
-153.61467015 0.00000000 -153.46546481 0.00000000 -153.33354922 0.00000000
|
||||
-153.50109898 0.00000000 -153.34081271 0.00001550 -153.23042776 0.00000000
|
||||
-153.47346287 0.00000177 -153.31275679 0.00018350 -153.21224048 0.00000292
|
||||
-153.46242635 0.00007063 -153.30163360 0.00018805 -153.20092541 0.00021017
|
||||
-153.46045448 0.00015498 -153.29820184 0.00023317 -153.19767825 0.00025171
|
||||
-153.45944013 0.00016744 -153.29780084 0.00016857 -153.19708614 0.00015473
|
||||
-153.45952703 0.00008940 -153.29846681 0.00014035 -153.19791659 0.00012082
|
||||
-153.45978124 0.00009805 -153.29868696 0.00012132 -153.19942129 0.00011103
|
||||
-153.46010093 0.00010362 -153.29926493 0.00011344 -153.20025214 0.00011009
|
||||
-153.46012445 0.00010175 -153.29960693 0.00009919 -153.20065063 0.00010860
|
||||
-153.46019770 0.00009302 -153.29988000 0.00009314 -153.20164956 0.00009542
|
||||
29
Data/acetaldehyde_1_AVTZ.dat
Normal file
29
Data/acetaldehyde_1_AVTZ.dat
Normal file
|
|
@ -0,0 +1,29 @@
|
|||
3
|
||||
9
|
||||
3925
|
||||
10555
|
||||
28841
|
||||
78802
|
||||
185338
|
||||
449643
|
||||
1103288
|
||||
2770258
|
||||
7089306
|
||||
-152.98214702 -152.81177895 -152.70598358
|
||||
-153.18713991 -153.01973621 -152.92531860
|
||||
-153.29069121 -153.11568125 -153.00021547
|
||||
-153.36612161 -153.18994645 -153.06405284
|
||||
-153.40989516 -153.23707407 -153.11835725
|
||||
-153.43911027 -153.27213915 -153.17219625
|
||||
-153.46517195 -153.29963332 -153.20747882
|
||||
-153.49205634 -153.32588691 -153.22740756
|
||||
-153.51280897 -153.34781541 -153.23897960
|
||||
-153.81813479 0.00000000 -153.65691756 0.00000524 -153.45524065 0.00000806
|
||||
-153.67303712 0.00000000 -153.50699547 0.00000513 -153.38922747 0.00000000
|
||||
-153.64061142 0.00000243 -153.47551674 0.00022954 -153.36550358 0.00001668
|
||||
-153.62624072 0.00012265 -153.46011264 0.00038995 -153.35274230 0.00035617
|
||||
-153.61923676 0.00033657 -153.45159058 0.00026716 -153.34356980 0.00026434
|
||||
-153.61451830 0.00025850 -153.44511379 0.00034212 -153.33494340 0.00022862
|
||||
-153.60935617 0.00014383 -153.44197671 0.00019918 -153.33054517 0.00019465
|
||||
-153.60397300 0.00018759 -153.43849877 0.00021403 -153.32904862 0.00019291
|
||||
-153.60050013 0.00017065 -153.43705032 0.00017372 -153.32864787 0.00016612
|
||||
41
Data/acetaldehyde_3_AVDZ.dat
Normal file
41
Data/acetaldehyde_3_AVDZ.dat
Normal file
|
|
@ -0,0 +1,41 @@
|
|||
3
|
||||
13
|
||||
1675
|
||||
3283
|
||||
6847
|
||||
10816
|
||||
17125
|
||||
27295
|
||||
44060
|
||||
102262
|
||||
182330
|
||||
431822
|
||||
1025223
|
||||
2499676
|
||||
6471210
|
||||
-152.94511313 -152.77385862 -152.67349381
|
||||
-153.07552652 -152.91019056 -152.81102021
|
||||
-153.16887315 -152.87506720 -152.72249413
|
||||
-153.18575750 -152.91501049 -152.88313574
|
||||
-153.19399920 -152.96008844 -152.93513712
|
||||
-153.22407865 -152.66842118 -152.66779997
|
||||
-153.24104770 -152.88545158 -152.64158791
|
||||
-153.27267495 -153.00226380 -152.92240883
|
||||
-153.31839156 -152.99580479 -152.70551836
|
||||
-153.34767755 -153.01282471 -152.95006839
|
||||
-153.38491266 -153.02847243 -153.02135933
|
||||
-153.39704582 -153.08749276 -153.03843481
|
||||
-153.40009319 -153.10785998 -153.04255764
|
||||
-153.60674209 0.00000000 -153.45525567 0.00000000 -153.27828718 0.00000000
|
||||
-153.50778461 0.00000000 -153.34435303 0.00000771 -153.22694702 0.00000000
|
||||
-153.47580094 0.00000000 -153.20401763 0.00000000 -153.25961925 0.00001796
|
||||
-153.47256846 0.00000184 -153.19864272 0.00004577 -153.18778586 0.00022412
|
||||
-153.47134821 0.00001806 -153.18850170 0.00033393 -153.18308033 0.00030386
|
||||
-153.46640222 0.00008272 -153.16282506 0.00005821 -153.14440338 0.00007472
|
||||
-153.46468478 0.00022437 -153.11676304 0.00027507 -153.15741056 0.00000926
|
||||
-153.46153081 0.00022654 -153.30215299 0.00037231 -153.11360326 0.00030215
|
||||
-153.45963234 0.00020835 -153.12700187 0.00020792 -153.16571248 0.00012197
|
||||
-153.45926998 0.00013436 -153.11874523 0.00017833 -153.11546040 0.00020064
|
||||
-153.45999474 0.00010483 -153.11234695 0.00013685 -153.11261216 0.00014867
|
||||
-153.46042237 0.00010761 -153.18900426 0.00014766 -153.11262452 0.00012076
|
||||
-153.46044161 0.00011166 -153.19075688 0.00014117 -153.11501611 0.00014119
|
||||
29
Data/acetaldehyde_3_AVTZ.dat
Normal file
29
Data/acetaldehyde_3_AVTZ.dat
Normal file
|
|
@ -0,0 +1,29 @@
|
|||
3
|
||||
9
|
||||
3925
|
||||
10555
|
||||
28841
|
||||
78802
|
||||
185338
|
||||
449643
|
||||
1103288
|
||||
2770258
|
||||
7089306
|
||||
-152.98214702 -152.81177895 -152.70598358
|
||||
-153.18713991 -153.01973621 -152.92531860
|
||||
-153.29069121 -153.11568125 -153.00021547
|
||||
-153.36612161 -153.18994645 -153.06405284
|
||||
-153.40989516 -153.23707407 -153.11835725
|
||||
-153.43911027 -153.27213915 -153.17219625
|
||||
-153.46517195 -153.29963332 -153.20747882
|
||||
-153.49205634 -153.32588691 -153.22740756
|
||||
-153.51280897 -153.34781541 -153.23897960
|
||||
-153.81813479 0.00000000 -153.65691756 0.00000524 -153.45524065 0.00000806
|
||||
-153.67303712 0.00000000 -153.50699547 0.00000513 -153.38922747 0.00000000
|
||||
-153.64061142 0.00000243 -153.47551674 0.00022954 -153.36550358 0.00001668
|
||||
-153.62624072 0.00012265 -153.46011264 0.00038995 -153.35274230 0.00035617
|
||||
-153.61923676 0.00033657 -153.45159058 0.00026716 -153.34356980 0.00026434
|
||||
-153.61451830 0.00025850 -153.44511379 0.00034212 -153.33494340 0.00022862
|
||||
-153.60935617 0.00014383 -153.44197671 0.00019918 -153.33054517 0.00019465
|
||||
-153.60397300 0.00018759 -153.43849877 0.00021403 -153.32904862 0.00019291
|
||||
-153.60050013 0.00017065 -153.43705032 0.00017372 -153.32864787 0.00016612
|
||||
41
Data/cyanine_1_AVDZ.dat
Normal file
41
Data/cyanine_1_AVDZ.dat
Normal file
|
|
@ -0,0 +1,41 @@
|
|||
2
|
||||
13
|
||||
1837
|
||||
4452
|
||||
10750
|
||||
25989
|
||||
62745
|
||||
151485
|
||||
365720
|
||||
882995
|
||||
2131743
|
||||
5146547
|
||||
12402579
|
||||
29942536
|
||||
72287685
|
||||
-149.49666208 -149.20174897
|
||||
-149.67824923 -149.41017884
|
||||
-149.76331223 -149.49587951
|
||||
-149.83954698 -149.56387420
|
||||
-149.88732015 -149.61386287
|
||||
-149.91876595 -149.65004378
|
||||
-149.93704940 -149.67074327
|
||||
-149.94814099 -149.68256761
|
||||
-149.95716939 -149.68957417
|
||||
-149.96429450 -149.69451101
|
||||
-149.96764586 -149.70045261
|
||||
-149.97194785 -149.70823202
|
||||
-149.97853512 -149.71784007
|
||||
-150.13878162 0.00000000 -149.91567583 0.00000000
|
||||
-150.04258376 0.00000000 -149.77690121 0.00007368
|
||||
-150.02238159 0.00000000 -149.75824316 0.00014703
|
||||
-150.01366912 0.00001062 -149.74956583 0.00027606
|
||||
-150.01228528 0.00013296 -149.74823965 0.00021367
|
||||
-150.01256228 0.00023623 -149.74814778 0.00015794
|
||||
-150.01375823 0.00011397 -149.74912797 0.00012172
|
||||
-150.01428760 0.00011064 -149.74975084 0.00010024
|
||||
-150.01502445 0.00009190 -149.75044461 0.00010290
|
||||
-150.01530699 0.00040687 -149.75073637 0.00010095
|
||||
-150.01561706 0.00008671 -149.75094438 0.00009718
|
||||
-150.01577496 0.00008000 -149.75176574 0.00008494
|
||||
-150.01596149 0.00007094 -149.75271889 0.00006924
|
||||
32
Data/cyanine_1_AVTZ.dat
Normal file
32
Data/cyanine_1_AVTZ.dat
Normal file
|
|
@ -0,0 +1,32 @@
|
|||
2
|
||||
10
|
||||
4339
|
||||
10480
|
||||
25302
|
||||
61102
|
||||
147520
|
||||
356155
|
||||
859891
|
||||
2075969
|
||||
5011842
|
||||
12099711
|
||||
-149.53418004 -149.23785789
|
||||
-149.77321450 -149.50078140
|
||||
-149.87956261 -149.59317530
|
||||
-149.94543038 -149.66416877
|
||||
-149.99106396 -149.71860860
|
||||
-150.02378226 -149.75622842
|
||||
-150.04667732 -149.78055837
|
||||
-150.06430769 -149.79619965
|
||||
-150.07744982 -149.80783491
|
||||
-150.08696904 -149.81813112
|
||||
-150.31168212 0.00000000 -150.08285495 0.00000301
|
||||
-150.18897469 0.00000000 -149.92131364 0.00009746
|
||||
-150.16836980 0.00000000 -149.90188683 0.00031717
|
||||
-150.16110966 0.00002647 -149.89371071 0.00032557
|
||||
-150.15649180 0.00016989 -149.88827403 0.00025870
|
||||
-150.15352215 0.00023752 -149.88506169 0.00023029
|
||||
-150.15208747 0.00014988 -149.88434865 0.00017625
|
||||
-150.15132812 0.00014477 -149.88434247 0.00015767
|
||||
-150.15069546 0.00014038 -149.88508648 0.00015161
|
||||
-150.15101065 0.00012339 -149.88581518 0.00013074
|
||||
41
Data/cyanine_3_AVDZ.dat
Normal file
41
Data/cyanine_3_AVDZ.dat
Normal file
|
|
@ -0,0 +1,41 @@
|
|||
2
|
||||
13
|
||||
1837
|
||||
4433
|
||||
10702
|
||||
25836
|
||||
62373
|
||||
150581
|
||||
363534
|
||||
867361
|
||||
2077646
|
||||
4984962
|
||||
12011412
|
||||
28941192
|
||||
69490507
|
||||
-149.49611299 -149.19940909
|
||||
-149.71602454 -149.44367523
|
||||
-149.81151676 -149.53575423
|
||||
-149.87147271 -149.59821267
|
||||
-149.90835161 -149.64031400
|
||||
-149.93387210 -149.66560085
|
||||
-149.95069841 -149.67759727
|
||||
-149.95906375 -149.68207205
|
||||
-149.96171177 -149.68432004
|
||||
-149.96298011 -149.68516895
|
||||
-149.96386122 -149.68614934
|
||||
-149.96497814 -149.68771483
|
||||
-149.96708692 -149.69050086
|
||||
-150.13820232 0.00000000 -149.90863877 0.00000000
|
||||
-150.02905672 0.00000000 -149.76265135 0.00015721
|
||||
-150.01394572 0.00000000 -149.74762691 0.00024098
|
||||
-150.01168451 0.00003468 -149.74496879 0.00029759
|
||||
-150.01189786 0.00012704 -149.74497803 0.00014416
|
||||
-150.01307351 0.00013809 -149.74647103 0.00015737
|
||||
-150.01455303 0.00010459 -149.74726013 0.00010537
|
||||
-150.01570003 0.00040189 -149.74792326 0.00010032
|
||||
-150.01545782 0.00008429 -149.74814174 0.00011025
|
||||
-150.01552076 0.00008896 -149.74802381 0.00010756
|
||||
-150.01535730 0.00009529 -149.74817968 0.00011542
|
||||
-150.01568074 0.00009523 -149.74823400 0.00011183
|
||||
-150.01558698 0.00009869 -149.74855043 0.00011191
|
||||
32
Data/cyanine_3_AVTZ.dat
Normal file
32
Data/cyanine_3_AVTZ.dat
Normal file
|
|
@ -0,0 +1,32 @@
|
|||
2
|
||||
10
|
||||
4339
|
||||
10473
|
||||
25284
|
||||
61040
|
||||
147363
|
||||
355765
|
||||
858892
|
||||
2073548
|
||||
4954813
|
||||
11960692
|
||||
-149.53416679 -149.23776655
|
||||
-149.82657499 -149.54811226
|
||||
-149.92162231 -149.64348985
|
||||
-149.97807904 -149.70579104
|
||||
-150.01735206 -149.74902727
|
||||
-150.04550166 -149.77615153
|
||||
-150.06457149 -149.79259735
|
||||
-150.07645267 -149.80299282
|
||||
-150.08399940 -149.81072866
|
||||
-150.09024369 -149.81657047
|
||||
-150.30767415 0.00000000 -150.07692066 0.00000172
|
||||
-150.17250848 0.00000000 -149.90555580 0.00014707
|
||||
-150.16085001 0.00000000 -149.89298766 0.00011500
|
||||
-150.15602387 0.00004260 -149.88613030 0.00033809
|
||||
-150.15273197 0.00022476 -149.88356291 0.00018969
|
||||
-150.15132328 0.00017240 -149.88251838 0.00017083
|
||||
-150.15074599 0.00015000 -149.88271825 0.00016285
|
||||
-150.15117776 0.00013431 -149.88313702 0.00014176
|
||||
-150.15063483 0.00012349 -149.88357359 0.00013688
|
||||
-150.15083395 0.00011600 -149.88381559 0.00012997
|
||||
29
Data/cyclopropene_1_AVDZ.dat
Normal file
29
Data/cyclopropene_1_AVDZ.dat
Normal file
|
|
@ -0,0 +1,29 @@
|
|||
8
|
||||
9
|
||||
1505
|
||||
3751
|
||||
10533
|
||||
33602
|
||||
98352
|
||||
299711
|
||||
977854
|
||||
3354890
|
||||
12438005
|
||||
-115.84008538 -115.60634841 -115.59512233 -115.58914540 -115.58844094 -115.57951300 -115.57214338 -115.54614582
|
||||
-115.92118832 -115.69893899 -115.67740311 -115.67457453 -115.66538816 -115.66532196 -115.65815803 -115.63328146
|
||||
-115.99498715 -115.74899867 -115.74279718 -115.73762315 -115.73534546 -115.72583423 -115.72149619 -115.71102280
|
||||
-116.06377442 -115.83690096 -115.82919529 -115.80710041 -115.80483329 -115.79700830 -115.77536873 -115.77239706
|
||||
-116.14618508 -115.89012714 -115.87348074 -115.86983187 -115.86303711 -115.86236242 -115.86114014 -115.85090936
|
||||
-116.19370509 -115.93712039 -115.93663758 -115.92621000 -115.91732578 -115.91206752 -115.90381550 -115.88596234
|
||||
-116.21771319 -115.97298701 -115.95564053 -115.95201591 -115.94913372 -115.94695075 -115.93496343 -115.92312484
|
||||
-116.23259563 -115.98030717 -115.97547231 -115.97071007 -115.96515426 -115.96050338 -115.94914595 -115.94301355
|
||||
-116.24291786 -115.98870538 -115.98712254 -115.98439216 -115.97261000 -115.96980350 -115.95866582 -115.95217477
|
||||
-116.41632799 0.00000000 -116.14439138 0.00000000 -116.16097877 0.00000000 -116.12368837 0.00000000 -116.12493450 0.00000000 -116.11998011 0.00000000 -116.19870916 0.00000000 -116.12943389 0.00000000
|
||||
-116.34961032 0.00000000 -116.08194612 0.00001717 -116.06489796 0.00001369 -116.10050559 0.00000000 -116.06921763 0.00000715 -116.10412477 0.00001280 -116.06169572 0.00000442 -116.05366695 0.00000000
|
||||
-116.31875287 0.00000119 -116.06021800 0.00018788 -116.02879810 0.00005820 -116.05926262 0.00014516 -116.05403061 0.00037373 -116.04340543 0.00015452 -116.07352365 0.00010163 -116.02740056 0.00027345
|
||||
-116.30523687 0.00000139 -116.05178370 0.00032112 -116.02575732 0.00020530 -116.04449796 0.00022697 -116.05606824 0.00024209 -116.02605387 0.00013928 -116.00747399 0.00011580 -116.02251281 0.00005149
|
||||
-116.29643142 0.00017161 -116.03829181 0.00027993 -116.01858352 0.00018889 -116.03869123 0.00028821 -116.04783291 0.00025635 -116.01148366 0.00022482 -116.00782839 0.00025436 -116.02107700 0.00018190
|
||||
-116.29562633 0.00045570 -116.04385908 0.00016144 -116.04474598 0.00013635 -116.03015887 0.00015382 -116.02493561 0.00011864 -116.00975686 0.00012771 -115.99850696 0.00013787 -116.01815693 0.00021861
|
||||
-116.29508369 0.00008713 -116.03620054 0.00009915 -116.01834071 0.00009558 -116.04411445 0.00011795 -116.01645862 0.00008826 -116.04414879 0.00011072 -116.01019186 0.00008095 -115.99879499 0.00010779
|
||||
-116.29475907 0.00008414 -116.03709185 0.00008196 -116.04357149 0.00010131 -116.04442780 0.00008114 -116.01737068 0.00007145 -116.01833163 0.00008979 -116.00988796 0.00007621 -115.99908246 0.00008409
|
||||
-116.29467670 0.00008940 -116.04305668 0.00010492 -116.04017243 0.00009366 -116.04406192 0.00010645 -116.01819317 0.00007699 -116.01938066 0.00009114 -116.01065328 0.00008083 -116.00004049 0.00008039
|
||||
1
Data/cyclopropene_1_AVTZ.dat
Normal file
1
Data/cyclopropene_1_AVTZ.dat
Normal file
|
|
@ -0,0 +1 @@
|
|||
0
|
||||
41
Data/cyclopropene_3_AVDZ.dat
Normal file
41
Data/cyclopropene_3_AVDZ.dat
Normal file
|
|
@ -0,0 +1,41 @@
|
|||
4
|
||||
13
|
||||
1505
|
||||
3236
|
||||
5585
|
||||
9709
|
||||
16056
|
||||
31088
|
||||
57709
|
||||
133585
|
||||
255008
|
||||
571143
|
||||
1294976
|
||||
3300419
|
||||
9262490
|
||||
-115.83763416 -115.59704576 -115.59493395 -115.58028645
|
||||
-115.96596966 -115.71041754 -115.66976269 -115.65761346
|
||||
-116.02288990 -115.73169363 -115.71386352 -115.69712754
|
||||
-116.09523177 -115.81711926 -115.71072237 -115.61603746
|
||||
-116.11985447 -115.82471419 -115.81727651 -115.57954339
|
||||
-116.11985447 -115.83602743 -115.82479729 -115.79216227
|
||||
-116.11995998 -115.91165876 -115.83663194 -115.71617874
|
||||
-116.12053119 -115.91774299 -115.91255147 -115.61679116
|
||||
-116.18287191 -115.96814983 -115.93336081 -115.90892479
|
||||
-116.22870483 -115.97508069 -115.97443602 -115.93090522
|
||||
-116.24412100 -115.98249383 -115.98165747 -115.94043602
|
||||
-116.24812918 -115.98929143 -115.98403817 -115.94264773
|
||||
-116.24929454 -115.99088741 -115.98543224 -115.94406290
|
||||
-116.42845645 0.00000000 -116.00855759 0.00000000 -116.16438807 0.00000000 -116.02543962 0.00000000
|
||||
-116.33130879 0.00000000 -116.08474239 0.00000000 -116.00259552 0.00003198 -116.00316208 0.00001120
|
||||
-116.31435096 0.00000000 -115.98204957 0.00014401 -116.08312921 0.00000000 -115.98910633 0.00009633
|
||||
-116.30115566 0.00000000 -116.05375841 0.00012181 -115.98426878 0.00018101 -116.14194412 0.00000604
|
||||
-116.29884270 0.00000042 -116.05439373 0.00046550 -116.05357064 0.00018086 -115.98576114 0.00029671
|
||||
-116.29884269 0.00000047 -116.05079554 0.00030154 -116.05421204 0.00022958 -115.97684021 0.00024688
|
||||
-116.29874757 0.00004917 -116.04667875 0.00020014 -116.05072445 0.00027388 -115.93886673 0.00039180
|
||||
-116.29895350 0.00010198 -116.04374338 0.00015287 -116.04656410 0.00017671 -116.05769445 0.00001552
|
||||
-116.29585944 0.00008801 -116.04582000 0.00012373 -116.04316686 0.00016031 -116.00258333 0.00012730
|
||||
-116.29538455 0.00009002 -116.04622708 0.00008336 -116.04398941 0.00009711 -116.00166116 0.00008499
|
||||
-116.29553282 0.00007787 -116.04668317 0.00008088 -116.04453178 0.00010778 -116.00094514 0.00009310
|
||||
-116.29561491 0.00006992 -116.04723370 0.00008348 -116.04460178 0.00009897 -116.00100485 0.00008210
|
||||
-116.29571139 0.00007397 -116.04714475 0.00009228 -116.04475874 0.00010982 -116.00127085 0.00010121
|
||||
1
Data/cyclopropene_3_AVTZ.dat
Normal file
1
Data/cyclopropene_3_AVTZ.dat
Normal file
|
|
@ -0,0 +1 @@
|
|||
0
|
||||
35
Data/diazomethane_1_AVDZ.dat
Normal file
35
Data/diazomethane_1_AVDZ.dat
Normal file
|
|
@ -0,0 +1,35 @@
|
|||
4
|
||||
11
|
||||
1217
|
||||
3668
|
||||
9562
|
||||
24413
|
||||
54216
|
||||
122319
|
||||
288169
|
||||
733822
|
||||
2051210
|
||||
6015252
|
||||
17748688
|
||||
-147.86894079 -147.76031595 -147.67422254 -147.65176450
|
||||
-148.03845990 -147.92214895 -147.83510563 -147.82189989
|
||||
-148.12763995 -147.99186130 -147.91052621 -147.90025755
|
||||
-148.19395552 -148.07271593 -147.97718742 -147.97158655
|
||||
-148.23593244 -148.12624257 -148.02797502 -148.01583954
|
||||
-148.26767680 -148.16206284 -148.06797971 -148.04947984
|
||||
-148.29442459 -148.18527553 -148.09477133 -148.07519611
|
||||
-148.31617186 -148.19893928 -148.11183853 -148.09614650
|
||||
-148.32823839 -148.20954415 -148.12191618 -148.10962206
|
||||
-148.33742361 -148.21942090 -148.12963539 -148.12044893
|
||||
-148.34349936 -148.22634295 -148.13550154 -148.12774121
|
||||
-148.55992091 0.00000000 -148.45876170 0.00000000 -148.33119403 0.00000000 -148.36553281 0.00000000
|
||||
-148.41941532 0.00000000 -148.31091143 0.00000000 -148.21443122 0.00000000 -148.20741422 0.00000222
|
||||
-148.39521621 0.00000292 -148.28812546 0.00009005 -148.19260188 0.00012144 -148.18194899 0.00008950
|
||||
-148.38690138 0.00014162 -148.27445884 0.00015997 -148.18105045 0.00008961 -148.17018086 0.00020916
|
||||
-148.38382524 0.00012738 -148.26976076 0.00021172 -148.17766583 0.00015614 -148.16627405 0.00019977
|
||||
-148.38278611 0.00010101 -148.26844231 0.00011930 -148.17660641 0.00017488 -148.16490202 0.00019871
|
||||
-148.38199556 0.00011728 -148.26858268 0.00011398 -148.17668586 0.00015563 -148.16471272 0.00010274
|
||||
-148.38194066 0.00008971 -148.26869828 0.00010264 -148.17744547 0.00011170 -148.16536712 0.00010373
|
||||
-148.38200447 0.00007333 -148.26842649 0.00009923 -148.17808238 0.00008434 -148.16618841 0.00008886
|
||||
-148.38237092 0.00006758 -148.26865496 0.00008050 -148.17888481 0.00008072 -148.16756415 0.00008241
|
||||
-148.38253529 0.00006992 -148.26888851 0.00008004 -148.17913799 0.00007799 -148.16779302 0.00007425
|
||||
32
Data/diazomethane_1_AVTZ.dat
Normal file
32
Data/diazomethane_1_AVTZ.dat
Normal file
|
|
@ -0,0 +1,32 @@
|
|||
4
|
||||
10
|
||||
2769
|
||||
8299
|
||||
21675
|
||||
59522
|
||||
153607
|
||||
407216
|
||||
1112006
|
||||
3073096
|
||||
8799257
|
||||
24796662
|
||||
-147.90410717 -147.79097158 -147.71230371 -147.68796181
|
||||
-148.12482142 -148.01112564 -147.92935626 -147.91199094
|
||||
-148.22508257 -148.10858208 -148.00265702 -147.99422461
|
||||
-148.30287110 -148.18689793 -148.07361919 -148.06253363
|
||||
-148.35382313 -148.23466119 -148.12516919 -148.11739295
|
||||
-148.38625126 -148.27085312 -148.17102862 -148.15547422
|
||||
-148.41084335 -148.29432177 -148.20133223 -148.18443320
|
||||
-148.42851177 -148.31273766 -148.21825850 -148.20256117
|
||||
-148.44370362 -148.32779466 -148.22878476 -148.21682403
|
||||
-148.45497871 -148.34086280 -148.23722096 -148.22885885
|
||||
-148.72520322 0.00000000 -148.63083204 0.00000000 -148.45203761 0.00000000 -148.51056037 0.00000000
|
||||
-148.56298613 0.00000000 -148.45383477 0.00000269 -148.34097022 0.00000378 -148.33106193 0.00001946
|
||||
-148.53713127 0.00000108 -148.42619605 0.00005149 -148.32158787 0.00002193 -148.30928077 0.00006327
|
||||
-148.52653108 0.00009866 -148.41337424 0.00022403 -148.30944668 0.00038579 -148.29709812 0.00022047
|
||||
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|
||||
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|
||||
-148.51303797 0.00013743 -148.39873344 0.00015529 -148.29427347 0.00013346 -148.28376691 0.00016327
|
||||
-148.51126071 0.00012295 -148.39676061 0.00013813 -148.29400142 0.00012615 -148.28370354 0.00013364
|
||||
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|
||||
-148.51026745 0.00010501 -148.39705936 0.00010920 -148.29544149 0.00011545 -148.28817642 0.00011640
|
||||
44
Data/diazomethane_3_AVDZ.dat
Normal file
44
Data/diazomethane_3_AVDZ.dat
Normal file
|
|
@ -0,0 +1,44 @@
|
|||
6
|
||||
14
|
||||
1217
|
||||
2649
|
||||
5540
|
||||
12374
|
||||
22525
|
||||
37346
|
||||
57008
|
||||
93337
|
||||
176860
|
||||
302681
|
||||
622121
|
||||
1645610
|
||||
5427199
|
||||
18272719
|
||||
-147.86871768 -147.76125814 -147.67177381 -147.64979276 -147.63310485 -147.62731885
|
||||
-147.98616268 -147.87093597 -147.76093922 -147.75959997 -147.70971003 -147.68674391
|
||||
-148.08592187 -147.96188485 -147.84712578 -147.74366354 -147.73494495 -147.69963459
|
||||
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|
||||
-148.16161300 -148.04090722 -147.94271699 -147.86257389 -147.73296837 -147.66729177
|
||||
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|
||||
-148.21018161 -148.05016454 -148.00259561 -147.92436329 -147.86722753 -147.81928352
|
||||
-148.22973614 -148.05412113 -148.02456143 -147.94474550 -147.92246217 -147.89625980
|
||||
-148.29017182 -148.05747033 -147.98168603 -147.96569271 -147.93809601 -147.89812356
|
||||
-148.30952431 -148.09340155 -148.00412979 -147.97283813 -147.94708481 -147.92385563
|
||||
-148.32452753 -148.10615257 -148.02001454 -147.98038350 -147.96739188 -147.93960932
|
||||
-148.33161147 -148.11157855 -148.02730659 -147.99243317 -147.98467111 -147.94741414
|
||||
-148.33424727 -148.11421871 -148.03020592 -147.99575704 -147.98799714 -147.95047013
|
||||
-148.33798316 -148.11803553 -148.03429041 -148.00007490 -147.99244172 -147.95455427
|
||||
-148.57093029 0.00000000 -148.46475091 0.00000000 -148.15860557 0.00000000 -148.36427635 0.00000000 -148.10906524 0.00000000 -148.14594682 0.00000000
|
||||
-148.44508572 0.00000000 -148.33816443 0.00000000 -148.15479722 0.00015913 -148.23563488 0.00000000 -148.10888832 0.00001530 -148.09644513 0.00000000
|
||||
-148.40653613 0.00000000 -148.29910495 0.00006656 -148.19577193 0.00000295 -148.10609365 0.00005643 -148.08784877 0.00014679 -148.14669961 0.00000991
|
||||
-148.39328766 0.00000453 -148.28164800 0.00023499 -148.18590345 0.00018125 -148.11366781 0.00015892 -148.10337347 0.00004951 -148.05236079 0.00007386
|
||||
-148.39130800 0.00001617 -148.28229328 0.00015234 -148.16811053 0.00029931 -148.09978955 0.00032914 -148.09539421 0.00015108 -148.05775273 0.00014047
|
||||
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|
||||
-148.38592851 0.00022419 -148.27903024 0.00017634 -148.16868249 0.00027105 -148.08705072 0.00027348 -148.01481681 0.00026309 -148.01200651 0.00028524
|
||||
-148.38398380 0.00018692 -148.28014956 0.00028705 -148.16718928 0.00022601 -148.08620362 0.00023834 -148.05344752 0.00022493 -148.04573006 0.00017698
|
||||
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|
||||
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|
||||
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|
||||
-148.38292728 0.00008381 -148.16791862 0.00010011 -148.08884510 0.00011439 -148.05662910 0.00010854 -148.04997373 0.00010731 -148.00894231 0.00010103
|
||||
-148.38297708 0.00007693 -148.16809755 0.00009384 -148.08932594 0.00010884 -148.05652422 0.00010853 -148.04991007 0.00010986 -148.00928613 0.00010589
|
||||
-148.38264886 0.00008442 -148.16812518 0.00009529 -148.08884487 0.00010478 -148.05681916 0.00011086 -148.04993372 0.00010923 -148.00943544 0.00010746
|
||||
1
Data/diazomethane_3_AVTZ.dat
Normal file
1
Data/diazomethane_3_AVTZ.dat
Normal file
|
|
@ -0,0 +1 @@
|
|||
0
|
||||
41
Data/diazomethane_Fl_AVDZ.dat
Normal file
41
Data/diazomethane_Fl_AVDZ.dat
Normal file
|
|
@ -0,0 +1,41 @@
|
|||
2
|
||||
13
|
||||
1217
|
||||
2940
|
||||
7098
|
||||
17153
|
||||
41413
|
||||
99998
|
||||
241422
|
||||
582846
|
||||
1407240
|
||||
3397379
|
||||
8053108
|
||||
19409447
|
||||
46497488
|
||||
-147.81401838 -147.80122139
|
||||
-148.00682696 -147.99030284
|
||||
-148.08631207 -148.05916843
|
||||
-148.14790725 -148.11726954
|
||||
-148.19457079 -148.16987272
|
||||
-148.22791749 -148.21006830
|
||||
-148.25338562 -148.23561452
|
||||
-148.27192462 -148.25029081
|
||||
-148.28368421 -148.25931740
|
||||
-148.29150171 -148.26580839
|
||||
-148.29518544 -148.27061448
|
||||
-148.29873590 -148.27637488
|
||||
-148.30423177 -148.28412353
|
||||
-148.52067166 0.00000000 -148.51201565 0.00000000
|
||||
-148.36643990 0.00000000 -148.34748699 0.00000963
|
||||
-148.34951579 0.00000000 -148.32895147 0.00006155
|
||||
-148.34156407 0.00000066 -148.31951408 0.00014972
|
||||
-148.33813695 0.00010056 -148.31481187 0.00017542
|
||||
-148.33690454 0.00013586 -148.31363620 0.00015352
|
||||
-148.33747359 0.00014525 -148.31402829 0.00011685
|
||||
-148.33746770 0.00011518 -148.31434857 0.00011883
|
||||
-148.33791813 0.00008552 -148.31452664 0.00008967
|
||||
-148.33843648 0.00008326 -148.31479332 0.00008677
|
||||
-148.33869380 0.00007933 -148.31483915 0.00008362
|
||||
-148.33883470 0.00007173 -148.31488114 0.00007395
|
||||
-148.33906518 0.00006864 -148.31525751 0.00006149
|
||||
35
Data/diazomethane_Fl_AVTZ.dat
Normal file
35
Data/diazomethane_Fl_AVTZ.dat
Normal file
|
|
@ -0,0 +1,35 @@
|
|||
2
|
||||
11
|
||||
2769
|
||||
6685
|
||||
16140
|
||||
38967
|
||||
94083
|
||||
227142
|
||||
548375
|
||||
1323903
|
||||
3196218
|
||||
7716422
|
||||
18629095
|
||||
-147.84500003 -147.82967604
|
||||
-148.08391028 -148.06284036
|
||||
-148.17181488 -148.14124202
|
||||
-148.23582541 -148.20435250
|
||||
-148.28413660 -148.25855471
|
||||
-148.31901487 -148.30033202
|
||||
-148.34757593 -148.32901263
|
||||
-148.37019548 -148.34765642
|
||||
-148.38567413 -148.36021876
|
||||
-148.39590902 -148.37017661
|
||||
-148.40341430 -148.38015923
|
||||
-148.68749633 0.00000000 -148.67945726 0.00000000
|
||||
-148.51126647 0.00000000 -148.48884020 0.00000261
|
||||
-148.48821181 0.00000000 -148.46776348 0.00026405
|
||||
-148.47751268 0.00000489 -148.45550383 0.00031882
|
||||
-148.47112487 0.00007968 -148.44767041 0.00037043
|
||||
-148.46694946 0.00036640 -148.44285017 0.00021098
|
||||
-148.46382673 0.00016224 -148.43929310 0.00018321
|
||||
-148.46183758 0.00014669 -148.43784033 0.00014780
|
||||
-148.46082795 0.00012683 -148.43722862 0.00013890
|
||||
-148.46110355 0.00012048 -148.43703977 0.00012363
|
||||
-148.46110540 0.00010958 -148.43711491 0.00011022
|
||||
BIN
Data/errors.pdf
Normal file
BIN
Data/errors.pdf
Normal file
Binary file not shown.
32
Data/formamide_1_AVDZ.dat
Normal file
32
Data/formamide_1_AVDZ.dat
Normal file
|
|
@ -0,0 +1,32 @@
|
|||
6
|
||||
10
|
||||
1513
|
||||
3803
|
||||
13060
|
||||
36123
|
||||
94421
|
||||
245783
|
||||
696431
|
||||
2104566
|
||||
6834188
|
||||
22931204
|
||||
-168.97041407 -168.74326216 -168.70500433 -168.68971535 -168.67284635 -168.66905293
|
||||
-169.06257156 -168.84170818 -168.82121847 -168.81643760 -168.80220099 -168.78881795
|
||||
-169.15315649 -168.93062298 -168.90369411 -168.89043724 -168.87113619 -168.86914137
|
||||
-169.23859103 -169.00678298 -168.96998457 -168.96103232 -168.93511301 -168.93387573
|
||||
-169.30512845 -169.08334310 -169.03297184 -169.03077158 -169.00939228 -169.00047703
|
||||
-169.35433306 -169.13545921 -169.09156638 -169.08752774 -169.06827363 -169.06488320
|
||||
-169.39151015 -169.17269513 -169.13804718 -169.13279622 -169.11481133 -169.10938821
|
||||
-169.41846998 -169.19951090 -169.16375314 -169.16347047 -169.14294941 -169.13480207
|
||||
-169.43295437 -169.21461725 -169.17804559 -169.17789755 -169.15653025 -169.14767975
|
||||
-169.44298229 -169.22573636 -169.18799718 -169.18757080 -169.16595042 -169.15589594
|
||||
-169.67282552 0.00000000 -169.46021685 0.00000000 -169.42014321 0.00000000 -169.40439540 0.00000000 -169.37480812 0.00000000 -169.40395121 0.00000000
|
||||
-169.59282823 0.00000000 -169.37341607 0.00000569 -169.32726396 0.00001459 -169.32085593 0.00000000 -169.29670221 0.00001111 -169.29598410 0.00001323
|
||||
-169.54903187 0.00000173 -169.33017155 0.00007288 -169.28742559 0.00009898 -169.28671556 0.00001438 -169.26544234 0.00010037 -169.25788723 0.00015972
|
||||
-169.52437283 0.00004846 -169.30684905 0.00042548 -169.26770946 0.00019878 -169.26550182 0.00018127 -169.23783549 0.00018728 -169.24617402 0.00035548
|
||||
-169.51377103 0.00028744 -169.29550614 0.00030080 -169.25534991 0.00027466 -169.25346075 0.00053970 -169.23258868 0.00027125 -169.22454204 0.00036623
|
||||
-169.50834417 0.00023213 -169.29062031 0.00015263 -169.24763167 0.00027442 -169.24949681 0.00022209 -169.22682478 0.00018259 -169.21825724 0.00045316
|
||||
-169.50785264 0.00012791 -169.28973189 0.00008937 -169.24767297 0.00046154 -169.24635064 0.00014689 -169.22571825 0.00016315 -169.21723871 0.00017050
|
||||
-169.50761645 0.00009159 -169.29119843 0.00010416 -169.24884488 0.00011990 -169.24708282 0.00012176 -169.22656743 0.00013018 -169.21822914 0.00011892
|
||||
-169.50761249 0.00013058 -169.29281829 0.00013001 -169.24927570 0.00013411 -169.25012818 0.00012960 -169.22753534 0.00012474 -169.21865400 0.00086548
|
||||
-169.50733290 0.00011938 -169.29389546 0.00012635 -169.25039062 0.00011940 -169.25097090 0.00012081 -169.22851653 0.00011920 -169.22010394 0.00012365
|
||||
1
Data/formamide_1_AVTZ.dat
Normal file
1
Data/formamide_1_AVTZ.dat
Normal file
|
|
@ -0,0 +1 @@
|
|||
0
|
||||
1
Data/formamide_3_AVDZ.dat
Normal file
1
Data/formamide_3_AVDZ.dat
Normal file
|
|
@ -0,0 +1 @@
|
|||
0
|
||||
1
Data/formamide_3_AVTZ.dat
Normal file
1
Data/formamide_3_AVTZ.dat
Normal file
|
|
@ -0,0 +1 @@
|
|||
0
|
||||
BIN
Data/histograms.pdf
Normal file
BIN
Data/histograms.pdf
Normal file
Binary file not shown.
BIN
Data/histograms13.pdf
Normal file
BIN
Data/histograms13.pdf
Normal file
Binary file not shown.
BIN
Data/histograms4.pdf
Normal file
BIN
Data/histograms4.pdf
Normal file
Binary file not shown.
BIN
Data/histograms56.pdf
Normal file
BIN
Data/histograms56.pdf
Normal file
Binary file not shown.
BIN
Data/histograms710.pdf
Normal file
BIN
Data/histograms710.pdf
Normal file
Binary file not shown.
BIN
Data/histogramsR.pdf
Normal file
BIN
Data/histogramsR.pdf
Normal file
Binary file not shown.
BIN
Data/histogramsS.pdf
Normal file
BIN
Data/histogramsS.pdf
Normal file
Binary file not shown.
BIN
Data/histogramsT.pdf
Normal file
BIN
Data/histogramsT.pdf
Normal file
Binary file not shown.
BIN
Data/histogramsV.pdf
Normal file
BIN
Data/histogramsV.pdf
Normal file
Binary file not shown.
BIN
Data/histogramsnpi.pdf
Normal file
BIN
Data/histogramsnpi.pdf
Normal file
Binary file not shown.
BIN
Data/histogramsppi.pdf
Normal file
BIN
Data/histogramsppi.pdf
Normal file
Binary file not shown.
35
Data/ketene_1_AVDZ.dat
Normal file
35
Data/ketene_1_AVDZ.dat
Normal file
|
|
@ -0,0 +1,35 @@
|
|||
5
|
||||
11
|
||||
1217
|
||||
3841
|
||||
10163
|
||||
24975
|
||||
62417
|
||||
162024
|
||||
444811
|
||||
1311268
|
||||
4120127
|
||||
13219361
|
||||
42174792
|
||||
-151.75292489 -151.59663134 -151.53522248 -151.49697512 -151.48750312
|
||||
-151.89350991 -151.75279318 -151.70610768 -151.65916304 -151.65611794
|
||||
-151.96988198 -151.84442226 -151.77850394 -151.72944909 -151.72686839
|
||||
-152.05601292 -151.91745694 -151.83025976 -151.78740141 -151.78462196
|
||||
-152.11829221 -151.96932574 -151.87768376 -151.83724037 -151.83412533
|
||||
-152.15143390 -152.00200080 -151.92010666 -151.87637105 -151.87526528
|
||||
-152.16586753 -152.02049455 -151.94928179 -151.90786096 -151.90247443
|
||||
-152.17565200 -152.03349353 -151.96478598 -151.92142145 -151.91751818
|
||||
-152.18667478 -152.04582001 -151.97388355 -151.93081951 -151.92590412
|
||||
-152.19899872 -152.05404827 -151.98032707 -151.93677233 -151.93215113
|
||||
-152.20572345 -152.06377112 -151.98703278 -151.94337607 -151.93875163
|
||||
-152.38003184 0.00000000 -152.27022085 0.00000000 -152.17877893 0.00000000 -152.13939030 0.00000000 -152.13815047 0.00000000
|
||||
-152.27889924 0.00000000 -152.13663620 0.00001318 -152.04665101 0.00007141 -152.00066605 0.00000780 -152.01068235 0.00001947
|
||||
-152.25330341 0.00000000 -152.10807164 0.00012154 -152.02553392 0.00013679 -151.98684930 0.00003963 -151.98038001 0.00015822
|
||||
-152.23845686 0.00000075 -152.09583524 0.00021393 -152.01794802 0.00022179 -151.97059352 0.00027389 -151.97865584 0.00010122
|
||||
-152.23551284 0.00002705 -152.09287740 0.00010883 -152.01474190 0.00017882 -151.97404808 0.00015035 -151.96762948 0.00021618
|
||||
-152.23607838 0.00010253 -152.09335546 0.00011699 -152.01449644 0.00016137 -151.96675155 0.00016533 -151.97313805 0.00016456
|
||||
-152.23635968 0.00009956 -152.09373238 0.00010551 -152.01563672 0.00012053 -151.97348874 0.00007970 -151.96732073 0.00009720
|
||||
-152.23665796 0.00010126 -152.09397411 0.00009201 -152.01641588 0.00007803 -151.97387888 0.00007701 -151.96780304 0.00007994
|
||||
-152.23693432 0.00008112 -152.09435215 0.00007099 -152.01719549 0.00007416 -151.97491422 0.00036691 -151.96861273 0.00007382
|
||||
-152.23698855 0.00006258 -152.09482068 0.00007208 -152.01803491 0.00006957 -151.97508871 0.00006008 -151.96899906 0.00006585
|
||||
-152.23732754 0.00005638 -152.09517952 0.00005973 -152.01859973 0.00006090 -151.97554543 0.00006117 -151.96976164 0.00005960
|
||||
1
Data/ketene_1_AVTZ.dat
Normal file
1
Data/ketene_1_AVTZ.dat
Normal file
|
|
@ -0,0 +1 @@
|
|||
0
|
||||
1
Data/ketene_3_AVDZ.dat
Normal file
1
Data/ketene_3_AVDZ.dat
Normal file
|
|
@ -0,0 +1 @@
|
|||
0
|
||||
1
Data/ketene_3_AVTZ.dat
Normal file
1
Data/ketene_3_AVTZ.dat
Normal file
|
|
@ -0,0 +1 @@
|
|||
0
|
||||
41
Data/ketene_Fl_AVDZ.dat
Normal file
41
Data/ketene_Fl_AVDZ.dat
Normal file
|
|
@ -0,0 +1,41 @@
|
|||
2
|
||||
13
|
||||
1217
|
||||
2952
|
||||
7131
|
||||
17235
|
||||
41610
|
||||
100464
|
||||
242543
|
||||
585556
|
||||
1413675
|
||||
3412933
|
||||
8239584
|
||||
19892184
|
||||
48023994
|
||||
-151.67269667 -151.64443590
|
||||
-151.85314167 -151.82236297
|
||||
-151.93207771 -151.89691771
|
||||
-151.99957546 -151.95676374
|
||||
-152.04836483 -152.00994652
|
||||
-152.08183789 -152.04945519
|
||||
-152.10489358 -152.07296671
|
||||
-152.12093197 -152.08613007
|
||||
-152.13188654 -152.09417264
|
||||
-152.13867290 -152.10035832
|
||||
-152.14273052 -152.10450643
|
||||
-152.14612453 -152.11038650
|
||||
-152.15094449 -152.11835363
|
||||
-152.36166843 0.00000000 -152.33947519 0.00000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-152.18381192 0.00006283 -152.14818920 0.00005879
|
||||
35
Data/ketene_Fl_AVTZ.dat
Normal file
35
Data/ketene_Fl_AVTZ.dat
Normal file
|
|
@ -0,0 +1,35 @@
|
|||
2
|
||||
11
|
||||
2769
|
||||
6688
|
||||
16147
|
||||
38988
|
||||
94140
|
||||
227288
|
||||
548729
|
||||
1324755
|
||||
3198242
|
||||
7721242
|
||||
18640730
|
||||
-151.70724240 -151.67627828
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
-152.31116816 0.00010768 -152.27433878 0.00010720
|
||||
32
Data/nitrosomethane_1_AVDZ.dat
Normal file
32
Data/nitrosomethane_1_AVDZ.dat
Normal file
|
|
@ -0,0 +1,32 @@
|
|||
5
|
||||
10
|
||||
1513
|
||||
4183
|
||||
12971
|
||||
39674
|
||||
127324
|
||||
388874
|
||||
1157555
|
||||
3569031
|
||||
11328319
|
||||
35990294
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
1
Data/nitrosomethane_1_AVTZ.dat
Normal file
1
Data/nitrosomethane_1_AVTZ.dat
Normal file
|
|
@ -0,0 +1 @@
|
|||
0
|
||||
47
Data/nitrosomethane_3_AVDZ.dat
Normal file
47
Data/nitrosomethane_3_AVDZ.dat
Normal file
|
|
@ -0,0 +1,47 @@
|
|||
5
|
||||
15
|
||||
1513
|
||||
2671
|
||||
4979
|
||||
9936
|
||||
16581
|
||||
26586
|
||||
44664
|
||||
76200
|
||||
129504
|
||||
221216
|
||||
384058
|
||||
732614
|
||||
1608497
|
||||
4253023
|
||||
13044397
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
1
Data/nitrosomethane_3_AVTZ.dat
Normal file
1
Data/nitrosomethane_3_AVTZ.dat
Normal file
|
|
@ -0,0 +1 @@
|
|||
0
|
||||
41
Data/nitrosomethane_Fl_AVDZ.dat
Normal file
41
Data/nitrosomethane_Fl_AVDZ.dat
Normal file
|
|
@ -0,0 +1,41 @@
|
|||
2
|
||||
13
|
||||
1513
|
||||
3658
|
||||
8837
|
||||
21340
|
||||
51525
|
||||
124396
|
||||
300327
|
||||
724906
|
||||
1750083
|
||||
4225079
|
||||
10200257
|
||||
24625609
|
||||
59451490
|
||||
-168.84773524 -168.78791759
|
||||
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|
||||
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|
||||
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|
||||
-169.25986369 -169.19423017
|
||||
-169.29983021 -169.23493463
|
||||
-169.32475146 -169.26086391
|
||||
-169.33998606 -169.27591761
|
||||
-169.34987918 -169.28500749
|
||||
-169.35668640 -169.29059361
|
||||
-169.36048541 -169.29548553
|
||||
-169.36392742 -169.30212876
|
||||
-169.36666690 -169.31128326
|
||||
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|
||||
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|
||||
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|
||||
-169.40625060 0.00000082 -169.34444680 0.00048038
|
||||
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|
||||
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|
||||
-169.40581016 0.00013227 -169.34322637 0.00012314
|
||||
-169.40640981 0.00010200 -169.34373602 0.00009322
|
||||
-169.40698538 0.00009602 -169.34413217 0.00010013
|
||||
-169.40723832 0.00008355 -169.34458636 0.00009743
|
||||
-169.40744576 0.00008085 -169.34464140 0.00009582
|
||||
-169.40813086 0.00066600 -169.34517038 0.00008406
|
||||
-169.40779542 0.00007794 -169.34585668 0.00006810
|
||||
1
Data/nitrosomethane_Fl_AVTZ.dat
Normal file
1
Data/nitrosomethane_Fl_AVTZ.dat
Normal file
|
|
@ -0,0 +1 @@
|
|||
0
|
||||
41
Data/nitrosomethane_Fl_SVDZ.dat
Normal file
41
Data/nitrosomethane_Fl_SVDZ.dat
Normal file
|
|
@ -0,0 +1,41 @@
|
|||
2
|
||||
13
|
||||
1513
|
||||
3658
|
||||
8837
|
||||
21340
|
||||
51525
|
||||
124396
|
||||
300327
|
||||
724906
|
||||
1750083
|
||||
4225079
|
||||
10200257
|
||||
24625609
|
||||
59451490
|
||||
-168.84773524 -168.78791759
|
||||
-169.06109755 -168.99747273
|
||||
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|
||||
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|
||||
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|
||||
-169.29983021 -169.23493463
|
||||
-169.32475146 -169.26086391
|
||||
-169.33998606 -169.27591761
|
||||
-169.34987918 -169.28500749
|
||||
-169.35668640 -169.29059361
|
||||
-169.36048541 -169.29548553
|
||||
-169.36392742 -169.30212876
|
||||
-169.36666690 -169.31128326
|
||||
-169.59885176 0.00000000 -169.55030561 0.00000000
|
||||
-169.43499030 0.00000000 -169.37504335 0.00003956
|
||||
-169.41444196 0.00000000 -169.35300915 0.00009418
|
||||
-169.40625060 0.00000082 -169.34444680 0.00048038
|
||||
-169.40460484 0.00008018 -169.34250067 0.00033480
|
||||
-169.40511354 0.00014147 -169.34295454 0.00015079
|
||||
-169.40581016 0.00013227 -169.34322637 0.00012314
|
||||
-169.40640981 0.00010200 -169.34373602 0.00009322
|
||||
-169.40698538 0.00009602 -169.34413217 0.00010013
|
||||
-169.40723832 0.00008355 -169.34458636 0.00009743
|
||||
-169.40744576 0.00008085 -169.34464140 0.00009582
|
||||
-169.40813086 0.00066600 -169.34517038 0.00008406
|
||||
-169.40779542 0.00007794 -169.34585668 0.00006810
|
||||
|
|
@ -1,25 +1,45 @@
|
|||
%% This BibTeX bibliography file was created using BibDesk.
|
||||
%% http://bibdesk.sourceforge.net/
|
||||
|
||||
|
||||
%% Created for Denis Jacquemin at 2020-11-20 15:32:53 +0100
|
||||
%% Created for Pierre-Francois Loos at 2020-11-21 14:02:40 +0100
|
||||
|
||||
|
||||
%% Saved with string encoding Unicode (UTF-8)
|
||||
|
||||
|
||||
|
||||
@article{Hodecker_2019,
|
||||
author = {Hodecker,Manuel and Rehn,Dirk R. and Dreuw,Andreas and H{\"o}fener,Sebastian},
|
||||
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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|
||||
journal = {J. Chem. Phys.},
|
||||
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|
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|
||||
volume = {150},
|
||||
year = {2019},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1063/1.5093606}}
|
||||
|
||||
@article{Eriksen_2020b,
|
||||
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|
||||
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|
||||
|
||||
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|
||||
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|
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|
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|
||||
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|
||||
volume = {13},
|
||||
year = {2017},
|
||||
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|
||||
|
|
@ -29,12 +49,9 @@
|
|||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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volume = {117},
|
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|
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Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp308634q}}
|
||||
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|
@ -54,12 +71,9 @@
|
|||
date-added = {2020-11-20 11:09:10 +0100},
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
number = {23},
|
||||
pages = {3448-3463},
|
||||
title = {Assessment of a Composite CC2/DFT Procedure for Calculating 0--0 Excitation Energies of Organic Molecules},
|
||||
url = {http://dx.doi.org/10.1080/00268976.2016.1235736},
|
||||
volume = {114},
|
||||
year = {2016},
|
||||
Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2016.1235736}}
|
||||
|
|
@ -79,12 +93,9 @@
|
|||
date-added = {2020-11-20 10:59:15 +0100},
|
||||
date-modified = {2020-11-20 10:59:30 +0100},
|
||||
doi = {10.1021/acs.chemrev.7b00577},
|
||||
eprint = {https://doi.org/10.1021/acs.chemrev.7b00577},
|
||||
journal = {Chem. Rev.},
|
||||
number = {15},
|
||||
pages = {7026--7068},
|
||||
title = {Recent Advances and Perspectives on Nonadiabatic Mixed Quantum--Classical Dynamics},
|
||||
url = {https://doi.org/10.1021/acs.chemrev.7b00577},
|
||||
volume = {118},
|
||||
year = {2018},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.7b00577}}
|
||||
|
|
|
|||
|
|
@ -87,14 +87,14 @@
|
|||
We describe our efforts of the past few years to create a large set of more than 500 highly-accurate vertical excitation energies of various natures ($\pi \to \pis$, $n \to \pis$, double excitation,
|
||||
Rydberg, singlet, doublet, triplet, etc) in small- and medium-sized molecules. These values have been obtained using an incremental strategy which consists in combining high-order coupled
|
||||
cluster and selected configuration interaction calculations using increasingly large diffuse basis sets in order to reach high accuracy. One of the key aspect of the so-called QUEST database
|
||||
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 a
|
||||
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 number 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
|
||||
We hope that the present review will provide a useful summary of our works so far and foster new developments around excited-state methods.
|
||||
We hope that the present review will provide a useful summary of our effort so far and foster new developments around excited-state methods.
|
||||
% Please include a maximum of seven keywords
|
||||
\keywords{excited states, benchmark, database, full configuration interaction, coupled cluster theory, excitation energies}
|
||||
\end{abstract}
|
||||
|
|
@ -204,8 +204,7 @@ of the excited states, the size of the basis set, etc. Finally, we draw our conc
|
|||
The ground-state structures of the molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases.
|
||||
As shown in Refs.~\cite{Hattig_2005c,Budzak_2017}, CC3 provides extremely accurate ground- and excited-state geometries. These optimizations have been performed using DALTON 2017
|
||||
\cite{dalton} and CFOUR 2.1 \cite{cfour} applying default parameters. For the open-shell derivatives belonging to QUEST\#4 \cite{Loos_2020c}, the geometries are optimized at the UCCSD(T)/aug-cc-pVTZ
|
||||
level using the GAUSSIAN16 program \cite{Gaussian16} and applying the ``tight'' convergence threshold. For the purpose of the present review article, we have gathered all the geometries in the {\SupInf}.%DJ= DŽfinir SI ici ?
|
||||
%\footnote{These geometries can be found at...}
|
||||
level using the GAUSSIAN16 program \cite{Gaussian16} and applying the ``tight'' convergence threshold. For the purpose of the present review article, we have gathered all the geometries in the {\SupInf}.
|
||||
|
||||
%=======================
|
||||
\subsection{Basis sets}
|
||||
|
|
@ -490,87 +489,20 @@ demonstrated in a recent study by two of the present authors \cite{Loos_2020d}.
|
|||
%=======================
|
||||
The QUEST\#4 benchmark set \cite{Loos_2020c} consists of two subsets of excitations and oscillator strengths. An ``exotic'' subset of 30 excited states for closed-shell molecules containing F, Cl, P, and Si atoms
|
||||
(carbonyl fluoride, \ce{CCl2}, \ce{CClF}, \ce{CF2}, difluorodiazirine, formyl fluoride, \ce{HCCl}, \ce{HCF}, \ce{HCP}, \ce{HPO}, \ce{HPS}, \ce{HSiF}, \ce{SiCl2}, and silylidene) and a ``radical'' subset of 51 doublet-doublet
|
||||
transitions in small radicals (allyl, \ce{BeF}, \ce{BeH}, \ce{BH2}, \ce{CH}, \ce{CH3}, \ce{CN}, \ce{CNO}, \ce{CON}, \ce{CO+}, \ce{F2BO}, \ce{F2BS}, \ce{H2BO}, \ce{HCO}, \ce{HOC}, \ce{H2PO}, \ce{H2PS}, \ce{NCO},
|
||||
transitions in 24 small radicals (allyl, \ce{BeF}, \ce{BeH}, \ce{BH2}, \ce{CH}, \ce{CH3}, \ce{CN}, \ce{CNO}, \ce{CON}, \ce{CO+}, \ce{F2BO}, \ce{F2BS}, \ce{H2BO}, \ce{HCO}, \ce{HOC}, \ce{H2PO}, \ce{H2PS}, \ce{NCO},
|
||||
\ce{NH2}, nitromethyl, \ce{NO}, \ce{OH}, \ce{PH2}, and vinyl) characterized by open-shell electronic configurations and an unpaired electron. This represents a total of 81 high-quality TBEs, the vast majority being obtained
|
||||
at the FCI level with at least the aug-cc-pVTZ basis set. We additionnaly performed high-order CC calculations to ascertain these estimates. For the exotic set, these TBEs have been used to assess the performances of
|
||||
15 ``lower-order'' wave function approaches, including several CC and ADC variants. Consistent with our previous works, we found that CC3 is very accurate, whereas the trends for the other methods are similar to that
|
||||
obtained on more standard CNOSH organic compounds. In contrast, for the radical set, even the refined ROCC3 method yields a comparatively large MAE of $0.05$ eV. Likewise, the excitation energies obtained with CCSD
|
||||
are much less satisfying for open-shell derivatives (MAE of $0.20$ eV with UCCSD and $0.15$ eV with ROCCSD) than for closed-shell systems of similar size (MAE of $0.07$ eV).
|
||||
|
||||
%%% TABLE 3 %%%
|
||||
\begin{table}[htp]
|
||||
\centering
|
||||
\scriptsize
|
||||
\caption{TBEs/aug-cc-pVTZ for various doublet transitions.}
|
||||
\label{tab:rad}
|
||||
\begin{threeparttable}
|
||||
\begin{tabular}{llcl}
|
||||
\headrow
|
||||
\thead{Molecule} & \thead{Transition} & \thead{TBE/aug-cc-pVTZ} & \thead{Method} \\
|
||||
Allyl &$^2B_1$ &3.39 & FCI/6-31+G(d) + [CCSDT/aug-cc-pVTZ - CCSDT/6-31+G(d)] \\
|
||||
&$^2A_1$ &4.99 & FCI/6-31+G(d) + [CCSDT/aug-cc-pVTZ - CCSDT/6-31+G(d)] \\
|
||||
\ce{BeF} &$^2\Pi$ &4.14 & FCI/aug-cc-pVTZ \\
|
||||
&$^2\Sigma^+$ &6.21 & FCI/aug-cc-pVTZ \\
|
||||
\ce{BeH} &$^2\Pi$ &2.49 & FCI/aug-cc-pVTZ \\
|
||||
&$^2\Pi$ &6.46 & FCI/aug-cc-pVTZ \\
|
||||
\ce{BH2} &$^2B_1$ &1.18 & FCI/aug-cc-pVTZ \\
|
||||
\ce{CH} &$^2\Delta$ &2.91 & FCI/aug-cc-pVTZ \\
|
||||
&$^2\Sigma^-$ &3.29 & FCI/aug-cc-pVTZ \\
|
||||
&$^2\Sigma^+$ &3.98 & FCI/aug-cc-pVTZ \\
|
||||
\ce{CH3} &$^2A_1'$ &5.85 & FCI/aug-cc-pVTZ \\
|
||||
&$^2E'$ &6.96 & FCI/aug-cc-pVTZ \\
|
||||
&$^2E'$ &7.18 & FCI/aug-cc-pVTZ \\
|
||||
&$^2A_2''$ &7.65 & FCI/aug-cc-pVTZ \\
|
||||
\ce{CN} &$^2\Pi$ &1.34 & FCI/aug-cc-pVTZ \\
|
||||
&$^2\Sigma^+$ &3.22 & FCI/aug-cc-pVTZ \\
|
||||
\ce{CNO} &$^2\Sigma^+$ &1.61 & FCI/aug-cc-pVTZ \\
|
||||
&$^2\Pi$ &5.49 & FCI/6-31+G(d) + [CCSDT/aug-cc-pVTZ - CCSDT/6-31+G(d)] \\
|
||||
\ce{CON} &$^2\Pi$ &3.53 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
&$^2\Sigma^+$ &3.86 & CCSDTQ/6-31+G(d) + [CCSDT/aug-cc-pVTZ - CCSDT/6-31+G(d)] \\
|
||||
\ce{CO+} &$^2\Pi$ &3.28 & FCI/aug-cc-pVTZ \\
|
||||
&$^2\Sigma^+$ &5.81 & FCI/aug-cc-pVTZ \\
|
||||
\ce{F2BO} &$^2B_1$ &0.73 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
&$^2A_1$ &2.80 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
\ce{F2BS} &$^2B_1$ &0.51 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
&$^2A_1$ &2.99 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
\ce{H2BO} &$^2B_1$ &2.15 & FCI/aug-cc-pVTZ \\
|
||||
&$^2A_1$ &3.49 & FCI/aug-cc-pVTZ \\
|
||||
\ce{HCO} &$^2A''$ &2.09 & FCI/aug-cc-pVTZ \\
|
||||
&$^2A'$ &5.45 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
\ce{HOC} &$^2A''$ &0.92 & FCI/aug-cc-pVTZ \\
|
||||
\ce{H2PO} &$^2A''$ &2.80 & FCI/aug-cc-pVTZ \\
|
||||
&$^2A'$ &4.21 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
\ce{H2PS} &$^2A''$ &1.16 & FCI/aug-cc-pVTZ \\
|
||||
&$^2A'$ &2.72 & FCI/aug-cc-pVTZ \\
|
||||
\ce{NCO} &$^2\Sigma^+$ &2.89 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
&$^2\Pi$ &4.73 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
\ce{NH2} &$^2A_1$ &2.12 & FCI/aug-cc-pVTZ \\
|
||||
Nitromethyl &$^2B_2$ &2.05 & CCSDT/aug-cc-pVTZ \\
|
||||
&$^2A_2$ &2.38 & CCSDT/aug-cc-pVTZ \\
|
||||
&$^2A_1$ &2.56 & CCSDT/aug-cc-pVTZ \\
|
||||
&$^2B_1$ &5.35 & CCSDT/aug-cc-pVTZ \\
|
||||
\ce{NO} &$^2\Sigma^+$ &6.13 & FCI/aug-cc-pVTZ \\
|
||||
&$^2\Sigma^+$ &7.29 & CCSDTQ/aug-cc-pVTZ \\
|
||||
\ce{OH} &$^2\Sigma^+$ &4.10 & FCI/aug-cc-pVTZ \\
|
||||
&$^2\Sigma^-$ &8.02 & FCI/aug-cc-pVTZ \\
|
||||
\ce{PH2} &$^2A_1$ &2.77 & FCI/aug-cc-pVTZ \\
|
||||
Vinyl &$^2A''$ &3.26 & FCI/aug-cc-pVTZ \\
|
||||
&$^2A''$ &4.69 & FCI/aug-cc-pVTZ \\
|
||||
&$^2A'$ &5.60 & FCI/aug-cc-pVTZ \\
|
||||
&$^2A'$ &6.20 & FCI/6-31+G(d) + [CCSDT/aug-cc-pVTZ - CCSDT/6-31+G(d)] \\
|
||||
\hline
|
||||
\end{tabular}
|
||||
\end{threeparttable}
|
||||
\end{table}
|
||||
%%% %%% %%% %%%
|
||||
|
||||
%=======================
|
||||
\subsection{QUEST\#5}
|
||||
%=======================
|
||||
|
||||
The QUEST\#5 subset is composed by additional accurate excitation energies that we have produced for the present article. This new set gathers 13 new systems composed by small molecules as well as larger molecules
|
||||
(see blue molecules in Fig.~\ref{fig:molecules}): aza-naphthalene, benzoquinone, cyclopentadienone, cyclopentadienethione, diazirine, hexatriene, maleimide, naphthalene, nitroxyl, octatetraene, streptocyanine-C3, streptocyanine-C5,
|
||||
and thioacrolein. For these new transitions, we report again quality vertical energies the vast majority being of CCSDT quality, and we consider that, out of these \alert{80} new transitions, \alert{55} of them can be labeled
|
||||
and thioacrolein. For these new transitions, we report again quality vertical energies, the vast majority being of CCSDT quality, and we consider that, out of these \alert{80} new transitions, \alert{55} of them can be labeled
|
||||
as ``safe'', \ie, considered as chemically accurate or within 0.05 eV of the FCI limit for the given geometry and basis set. We refer the interested reader to the {\SupInf} for a detailed discussion of each molecule for which comparisons
|
||||
are made with literature data.
|
||||
%Statistical quantities related to the benchmark of various methods for the QUEST5 subset are reported in Table \ref{tab:QUEST5} and depicted in Fig.~\ref{fig:QUEST5_stat}.
|
||||
|
|
@ -629,24 +561,28 @@ are made with literature data.
|
|||
\label{sec:TBE}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
We discuss in this section the generation of the TBEs obtained with the aug-cc-pVTZ basis.
|
||||
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.
|
||||
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.
|
||||
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 \hl{500+radical} excitation energies, including {302} singlet, {197} triplet, \hl{xxx} doublet, \hl{361+radical} valence, and \hl{125+radical} Rydberg excited states.
|
||||
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
|
||||
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 we considered \hl{xxxx} open-shell molecules. Amongst these excited-states, \hl{434+radical} of them being considered as ``safe'', \ie, chemically-accurate for the considered
|
||||
basis set and geometry. We have considered as ``safe'' all transition energies that are either: i) computed with FCI or CCSDTQ; ii) in which the difference between CC3 and CCSDT values is $\leq$ 0.03 eV with a large $\%T_1$.
|
||||
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.
|
||||
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}
|
||||
\scriptsize
|
||||
\centering
|
||||
\begin{longtable}{clccccclc}
|
||||
\caption{Theoretical best estimates TBE/AVTZ (in eV), oscillator strengths $f$, percentage of single excitations $\%T_1$ involved in the transition (computed at the CC3 level) for the full set of closed-shell compounds
|
||||
of the QUEST database. ``Method'' provides the protocol employed to compute the TBEs. The nature of the excitation is also provided: V, R, and CT stands for valence, Rydberg, and charge transfer, respectively. [F]
|
||||
indicates fluorescence, that is a transition energy computed from an excited state geometry. AVXZ stands for aug-cc-pVXZ).
|
||||
\caption{Theoretical best estimates TBEs (in eV), oscillator strengths $f$, percentage of single excitations $\%T_1$ involved in the transition (computed at the CC3 level) for the full set of closed-shell compounds of the QUEST database.
|
||||
``Method'' provides the protocol employed to compute the TBEs.
|
||||
The nature of the excitation is also provided: V, R, and CT stands for valence, Rydberg, and charge transfer, respectively.
|
||||
[F] indicates a fluorescence transition, \ie, a transition energy computed from an excited-state geometry.
|
||||
AVXZ stands for aug-cc-pVXZ.
|
||||
\label{tab:TBE}}
|
||||
\\
|
||||
\hline
|
||||
|
|
@ -707,7 +643,7 @@ indicates fluorescence, that is a transition energy computed from an excited sta
|
|||
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 \\
|
||||
46 & & $^3B_{2g} (n \ra \pi^*)$ & V & 48 & & 4.34 & CC3/AVTZ & N \\
|
||||
46 & & $^3B_{2g} (n \ra \pi^*)$ & V & 96 & & 4.34 & CC3/AVTZ & N \\
|
||||
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 \\
|
||||
|
|
@ -1165,26 +1101,95 @@ indicates fluorescence, that is a transition energy computed from an excited sta
|
|||
\end{longtable}
|
||||
\end{ThreePartTable}
|
||||
|
||||
|
||||
\hl{Ajouter la tables des TBEs radicaux}
|
||||
%%% TABLE III %%%
|
||||
\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.}
|
||||
\label{tab:rad}
|
||||
\begin{threeparttable}
|
||||
\begin{tabular}{cllcl}
|
||||
\headrow
|
||||
\thead{\#} & \thead{Molecule} & \thead{Transition} & \thead{TBE/aug-cc-pVTZ} & \thead{Method} \\
|
||||
1 & Allyl &$^2B_1$ &3.39 & FCI/6-31+G(d) + [CCSDT/aug-cc-pVTZ - CCSDT/6-31+G(d)] \\
|
||||
2 & &$^2A_1$ &4.99 & FCI/6-31+G(d) + [CCSDT/aug-cc-pVTZ - CCSDT/6-31+G(d)] \\
|
||||
3 & \ce{BeF} &$^2\Pi$ &4.14 & FCI/aug-cc-pVTZ \\
|
||||
4 & &$^2\Sigma^+$ &6.21 & FCI/aug-cc-pVTZ \\
|
||||
5 & \ce{BeH} &$^2\Pi$ &2.49 & FCI/aug-cc-pVTZ \\
|
||||
6 & &$^2\Pi$ &6.46 & FCI/aug-cc-pVTZ \\
|
||||
7 & \ce{BH2} &$^2B_1$ &1.18 & FCI/aug-cc-pVTZ \\
|
||||
8 & \ce{CH} &$^2\Delta$ &2.91 & FCI/aug-cc-pVTZ \\
|
||||
9 & &$^2\Sigma^-$ &3.29 & FCI/aug-cc-pVTZ \\
|
||||
10 & &$^2\Sigma^+$ &3.98 & FCI/aug-cc-pVTZ \\
|
||||
11 & \ce{CH3} &$^2A_1'$ &5.85 & FCI/aug-cc-pVTZ \\
|
||||
12 & &$^2E'$ &6.96 & FCI/aug-cc-pVTZ \\
|
||||
13 & &$^2E'$ &7.18 & FCI/aug-cc-pVTZ \\
|
||||
14 & &$^2A_2''$ &7.65 & FCI/aug-cc-pVTZ \\
|
||||
15 & \ce{CN} &$^2\Pi$ &1.34 & FCI/aug-cc-pVTZ \\
|
||||
16 & &$^2\Sigma^+$ &3.22 & FCI/aug-cc-pVTZ \\
|
||||
17 & \ce{CNO} &$^2\Sigma^+$ &1.61 & FCI/aug-cc-pVTZ \\
|
||||
18 & &$^2\Pi$ &5.49 & FCI/6-31+G(d) + [CCSDT/aug-cc-pVTZ - CCSDT/6-31+G(d)] \\
|
||||
19 & \ce{CON} &$^2\Pi$ &3.53 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
20 & &$^2\Sigma^+$ &3.86 & CCSDTQ/6-31+G(d) + [CCSDT/aug-cc-pVTZ - CCSDT/6-31+G(d)] \\
|
||||
21 & \ce{CO+} &$^2\Pi$ &3.28 & FCI/aug-cc-pVTZ \\
|
||||
22 & &$^2\Sigma^+$ &5.81 & FCI/aug-cc-pVTZ \\
|
||||
23 & \ce{F2BO} &$^2B_1$ &0.73 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
24 & &$^2A_1$ &2.80 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
25 & \ce{F2BS} &$^2B_1$ &0.51 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
26 & &$^2A_1$ &2.99 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
27 & \ce{H2BO} &$^2B_1$ &2.15 & FCI/aug-cc-pVTZ \\
|
||||
28 & &$^2A_1$ &3.49 & FCI/aug-cc-pVTZ \\
|
||||
29 & \ce{HCO} &$^2A''$ &2.09 & FCI/aug-cc-pVTZ \\
|
||||
30 & &$^2A'$ &5.45 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
31 & \ce{HOC} &$^2A''$ &0.92 & FCI/aug-cc-pVTZ \\
|
||||
32 & \ce{H2PO} &$^2A''$ &2.80 & FCI/aug-cc-pVTZ \\
|
||||
33 & &$^2A'$ &4.21 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
34 & \ce{H2PS} &$^2A''$ &1.16 & FCI/aug-cc-pVTZ \\
|
||||
35 & &$^2A'$ &2.72 & FCI/aug-cc-pVTZ \\
|
||||
36 & \ce{NCO} &$^2\Sigma^+$ &2.89 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
37 & &$^2\Pi$ &4.73 & FCI/aug-cc-pVDZ + [CCSDT/aug-cc-pVTZ - CCSDT/aug-cc-pVDZ] \\
|
||||
38 & \ce{NH2} &$^2A_1$ &2.12 & FCI/aug-cc-pVTZ \\
|
||||
39 & Nitromethyl &$^2B_2$ &2.05 & CCSDT/aug-cc-pVTZ \\
|
||||
40 & &$^2A_2$ &2.38 & CCSDT/aug-cc-pVTZ \\
|
||||
41 & &$^2A_1$ &2.56 & CCSDT/aug-cc-pVTZ \\
|
||||
42 & &$^2B_1$ &5.35 & CCSDT/aug-cc-pVTZ \\
|
||||
43 & \ce{NO} &$^2\Sigma^+$ &6.13 & FCI/aug-cc-pVTZ \\
|
||||
44 & &$^2\Sigma^+$ &7.29 & CCSDTQ/aug-cc-pVTZ \\
|
||||
45 & \ce{OH} &$^2\Sigma^+$ &4.10 & FCI/aug-cc-pVTZ \\
|
||||
46 & &$^2\Sigma^-$ &8.02 & FCI/aug-cc-pVTZ \\
|
||||
47 & \ce{PH2} &$^2A_1$ &2.77 & FCI/aug-cc-pVTZ \\
|
||||
48 & Vinyl &$^2A''$ &3.26 & FCI/aug-cc-pVTZ \\
|
||||
49 & &$^2A''$ &4.69 & FCI/aug-cc-pVTZ \\
|
||||
50 & &$^2A'$ &5.60 & FCI/aug-cc-pVTZ \\
|
||||
51 & &$^2A'$ &6.20 & FCI/6-31+G(d) + [CCSDT/aug-cc-pVTZ - CCSDT/6-31+G(d)] \\
|
||||
\hline
|
||||
\end{tabular}
|
||||
\end{threeparttable}
|
||||
\end{table}
|
||||
%%% %%% %%% %%%
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\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 full data are given 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 not having a dominant double excitation character.
|
||||
|
||||
\hl{T2: updater la Table avec le nouvel .xls + generer graphe en SI idem Fig 4 pour les subset S/T V/R npi/pp 1-3 / 4 / 5-6 / 7-10}
|
||||
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}.
|
||||
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}
|
||||
|
||||
%%% 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.
|
||||
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. ``Count'' refers to the number of transitions considered for each method.}
|
||||
All quantities are given in eV.
|
||||
``Count'' refers to the number of transitions considered for each method.}
|
||||
\label{tab:stat}
|
||||
\begin{threeparttable}
|
||||
\begin{tabular}{llccccccccccccccc}
|
||||
|
|
@ -1237,22 +1242,26 @@ MAE & & 0.22 & 0.16 & 0.22 & 0.11 & 0.12 & 0.05 & 0.04 & 0.02 & 0.20 & 0.22
|
|||
\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), 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), irrespectively 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}. We indeed 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
|
||||
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, the only ones that one can apply on larger compounds, 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} 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 the 7--10 (non H) molecules, whereas the CCSD tendency to overshoot the transition energies yield a MSE of 0.22 eV for the same set, a rather large error. For CCSD, this conclusion
|
||||
fits well benchmarks presented previously by other groups as well \cite{Schreiber_2008,Caricato_2010,Watson_2013,Kannar_2014,Kannar_2017,Dutta_2018}. For instance K\'ann\'ar and Szalay obtained a MAE of 0.18 eV on Thiel's set for the states showing a largely dominant single excitation character.
|
||||
The degradation of the accuracy of CCSD with system size might partially explain the similar (though less pronounced) trend obtained for CCSDR(3). Regarding the apparently better performances of STEOM-CCSD as compared to CCSD, we recall that several challenging states have been naturally
|
||||
removed from the STEOM-CCSD statistics because the active character percentage was lower than $98\%$ (see above). In contrast to EOM-MP2 and CCSD, the overall accuracy of CC2 and ADC(2) does significantly improve for larger molecules, the performances of
|
||||
the two methods being similar, as expected \cite{Harbach_2014}. It is noteworthy that these two methods show similar accuracies for singlet and triplet transitions, but are significantly less accurate for the Rydberg transitions, as already pointed out previously \cite{Kannar_2017} Both CC2 and ADC(2) therefore
|
||||
offer very good cost-to-accuracy ratio for large compounds, which explains their popularity \cite{Hattig_2005c,Goerigk_2010a,Send_2011a,Winter_2013,Jacquemin_2015b,Oruganti_2016} For the scaled methods [SOS-ADC(2), SOS-CC2, and SCS-CC2], the TURBOMOLE scaling factors do not seem to
|
||||
improve things upon the unscaled versions, while the Q-CHEM scaling factors for ADC(2) provide a small, yet significant improvement for this set of molecules. Of course, one of the remaining open questions regarding all these methods is their accuracy for even larger systems.
|
||||
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}.
|
||||
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).
|
||||
For CCSD, this conclusion fits benchmark studies published by other groups \cite{Schreiber_2008,Caricato_2010,Watson_2013,Kannar_2014,Kannar_2017,Dutta_2018}.
|
||||
For example, K\'ann\'ar and Szalay obtained a MAE of 0.18 eV on Thiel's set for the states exhibiting a dominant single excitation character.
|
||||
The CCSD degradation with system size might partially explain the similar (though less pronounced) trend obtained for CCSDR(3).
|
||||
Regarding the apparently better performances of STEOM-CCSD as compared to CCSD, we recall that several challenging states have been naturally removed from the STEOM-CCSD statistics because the active character percentage was lower than $98\%$ (see above).
|
||||
In contrast to EOM-MP2 and CCSD, the overall accuracy of CC2 and ADC(2) does significantly improve for larger molecules, the performances of the two methods being, as expected, similar \cite{Harbach_2014}.
|
||||
Let us note that these two methods show similar accuracies for singlet and triplet transitions, but are significantly less accurate for Rydberg transitions, as already pointed out previously \cite{Kannar_2017}.
|
||||
Therefore, both CC2 and ADC(2) offer an appealing cost-to-accuracy ratio for large compounds, which explains their popularity in realistic chemical scenarios \cite{Hattig_2005c,Goerigk_2010a,Send_2011a,Winter_2013,Jacquemin_2015b,Oruganti_2016}.
|
||||
For the scaled methods [SOS-ADC(2), SOS-CC2, and SCS-CC2], the TURBOMOLE scaling factors do not seem to improve things upon the unscaled versions, while the Q-CHEM scaling factors for ADC(2) provide a small, yet significant improvement for this set of molecules.
|
||||
Of course, one of the remaining open questions regarding all these methods is their accuracy for even larger systems.
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\section{The QUESTDB website}
|
||||
|
|
@ -1383,23 +1392,21 @@ 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 a few hundredths 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 (accurate) 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 the 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 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 of 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 last few years have been presented and discussed.
|
||||
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}, it is our 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 large set of data), but more importantly extensions with both improved estimates for some compounds and states, or new molecules. In that framework, we provide beyond the website, a file with all our benchmark
|
||||
data in the {\SupInf}.
|
||||
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.
|
||||
|
||||
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 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}.
|
||||
%DJ aussi Žnergie de correlation ? Bien de les citer non ? Plus fondamental ?
|
||||
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}. We hope to report on this in the new future.
|
||||
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}.
|
||||
We hope to report on this in the new future.
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\section*{acknowledgements}
|
||||
|
|
@ -1409,13 +1416,17 @@ AS, MC, and PFL thank the European Research Council (ERC) under the European Uni
|
|||
Funding from the \textit{``Centre National de la Recherche Scientifique''} is also acknowledged.
|
||||
DJ acknowledges the \textit{R\'egion des Pays de la Loire} for financial support and the CCIPL computational center for ultra-generous allocation of computational time.
|
||||
|
||||
\hl{DECRIRE LES SI}
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\section*{conflict of interest}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
The authors have declared no conflicts of interest for this article.
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\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.
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\bibliography{QUESTDB}
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
|
|
|
|||
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Reference in New Issue
Block a user