林昶廷-第4週作業1003
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Use Gaussian、 Spartan or WebMO to calculate the Electron Affinity of atoms with atomic number Hydrogen and Helium, by using B3LYP、MP2 and M062X theoretical methods with 6-31G**、6-311G**、6-31++G** and 6-311++G** basis set, and do some simple statistical analysis.
Definition of Electron Affinity:
(1).A(g) + e -→ A-(g) ΔE = EA
(2).A-(g) → A(g) + e - ΔE = EA
| EA | B3LYP | MP2 | M062X | ||||||||||
| Unit:Kcal/mol | 6-31G** | 6-311G** | 6-31++G** | 6-311++G** | 6-31G** | 6-311G** | 6-31++G** | 6-311++G** | 6-31G** | 6-311G** | 6-31++G** | 6-311++G** | expt |
| H | 24.13 | 24.13 | -4.84 | -4.84 | 59.65 | 59.65 | 0.13 | 0.13 | 39.44 | 39.44 | 10.60 | 10.60 | -17.39 |
| He | 885.87 | 885.87 | 493.16 | 493.16 | 827.88 | 827.88 | 482.71 | 482.71 | 860.65 | 860.65 | 514.69 | 514.69 | 11.53 |
| Absolute error | ||||
| H | 6-31G** | 6-311G** | 6-31++G** | 6-311++G** |
| B3LYP | 41.52 | 12.55 | 3.10 | 2.63 |
| MP2 | 56.83 | 27.99 | 14.36 | 13.75 |
| M062X | 78.02 | 17.52 | 3.98 | 4.06 |
| He | 6-31G** | 6-311G** | 6-31++G** | 6-311++G** |
| B3LYP | 874.33 | 481.62 | 105.83 | 94.44 |
| MP2 | 849.10 | 503.16 | 116.41 | 105.03 |
| M062X | 804.72 | 471.17 | 102.93 | 92.83 |
Use Gaussian、 Spartan or WebMO to calculate the Electron Affinity of atoms with atomic number 3~18, by using B3LYP、MP2 and M062X theoretical methods with 6-31G**、6-311G**、6-31+G** and 6-311+G** basis set, and do some simple statistical analysis.
| EA | B3LYP | MP2 | M062X | ||||||||||
| Kcal/mol | Exp | 6-31G** | 6-311G** | 6-31++G** | 6-311++G** | 6-31G** | 6-311G** | 6-31++G** | 6-311++G** | 6-31G** | 6-311G** | 6-31++G** | 6-311++G** |
| H | -17.39 | 24.13 | -4.84 | -20.49 | -20.02 | 39.44 | 10.60 | -3.03 | -3.64 | 60.63 | 0.13 | -13.41 | -13.33 |
| He | 11.53 | 885.86 | 493.15 | 117.36 | 105.97 | 860.63 | 514.69 | 127.94 | 116.56 | 816.25 | 482.70 | 114.46 | 104.36 |
| Exp | 6-31G** | 6-311G** | 6-31+G** | 6-311+G** | 6-31G** | 6-311G** | 6-31+G** | 6-311+G** | 6-31G** | 6-311G** | 6-31+G** | 6-311+G** | |
| Li | -14.25 | -3.66 | -9.79 | -12.63 | -12.87 | 4.38 | -3.56 | -5.72 | -6.58 | -2.19 | -8.81 | -11.45 | -11.95 |
| Be | 11.53 | 34.30 | 16.97 | 5.35 | 5.22 | 45.29 | 25.73 | 15.25 | 14.24 | 40.55 | 23.00 | 10.63 | 10.51 |
| B | -6.45 | 24.96 | 6.41 | 7.62 | -9.35 | 33.24 | 13.29 | 1.23 | -0.37 | 28.77 | 9.19 | -4.17 | -5.08 |
| C | -29.10 | 1.26 | -12.69 | -31.42 | -31.39 | 5.40 | -8.56 | -22.71 | -24.29 | 1.00 | -13.47 | -27.46 | -28.79 |
| N | 1.61 | 35.04 | 27.46 | -3.18 | -3.07 | 54.18 | 48.70 | 20.11 | 20.51 | 39.94 | 32.78 | 5.82 | 5.84 |
| O | -33.69 | 4.95 | -3.58 | -37.41 | -37.11 | 13.98 | 9.73 | -25.07 | -23.08 | 5.27 | -2.52 | -30.12 | -30.15 |
| F | -78.43 | -24.19 | -42.37 | -81.01 | -80.39 | -24.68 | -37.08 | -78.45 | -74.73 | -25.66 | -42.49 | -73.45 | -73.22 |
| Ne | 27.67 | 1009.09 | 813.30 | 157.58 | 151.82 | 1067.86 | 865.93 | 171.98 | 168.83 | 1011.07 | 818.85 | 162.86 | 155.23 |
| Na | -12.64 | -10.25 | -10.29 | -13.74 | -13.48 | -1.39 | -2.73 | -5.86 | -6.10 | -9.31 | -9.85 | -13.02 | -13.05 |
| Mg | 9.22 | 17.36 | 13.79 | 5.36 | 5.17 | 23.05 | 19.22 | 11.20 | 10.92 | 22.80 | 18.52 | 9.65 | 9.49 |
| Al | -9.98 | -0.78 | -5.41 | -8.27 | -8.89 | 5.01 | 1.08 | -1.46 | -2.16 | 2.02 | -2.87 | -5.64 | -5.84 |
| Si | -32.04 | -21.83 | -25.59 | -30.65 | -30.59 | -17.56 | -20.23 | -24.69 | -24.71 | -20.86 | -24.69 | -28.53 | -28.72 |
| P | -17.22 | -6.59 | -20.00 | -20.88 | -21.00 | 14.52 | 1.91 | 0.94 | 0.77 | -5.56 | -18.10 | -18.31 | -18.57 |
| S | -47.90 | -38.08 | -50.17 | -50.63 | -50.59 | -22.11 | -32.96 | -33.33 | -33.26 | -38.06 | -48.68 | -48.59 | -48.62 |
| Cl | -83.31 | -72.78 | -84.43 | -85.61 | -85.87 | -62.54 | -72.24 | -73.45 | -73.67 | -74.11 | -84.36 | -84.58 | -85.00 |
| Ar | 23.06 | 331.79 | 273.94 | 60.67 | 68.03 | 354.69 | 305.84 | 70.97 | 79.30 | 330.49 | 271.63 | 60.95 | 69.75 |
| ABS | B3LYP | |||
| Kcal/mol | 6-31G** | 6-311G** | 6-31+G** | 6-311+G** |
| Li | 10.6 | 4.5 | 1.6 | 1.4 |
| Be | 22.8 | 5.4 | 6.2 | 6.3 |
| B | 31.4 | 12.9 | 14.1 | 2.9 |
| C | 30.4 | 16.4 | 2.3 | 2.3 |
| N | 33.4 | 25.8 | 4.8 | 4.7 |
| O | 38.6 | 30.1 | 3.7 | 3.4 |
| F | 54.2 | 36.1 | 2.6 | 2.0 |
| Ne | 981.4 | 785.6 | 129.9 | 124.1 |
| Na | 2.4 | 2.3 | 1.1 | 0.8 |
| Mg | 8.1 | 4.6 | 3.9 | 4.1 |
| Al | 9.2 | 4.6 | 1.7 | 1.1 |
| Si | 10.2 | 6.5 | 1.4 | 1.4 |
| P | 10.6 | 2.8 | 3.7 | 3.8 |
| S | 9.8 | 2.3 | 2.7 | 2.7 |
| Cl | 10.5 | 1.1 | 2.3 | 2.6 |
| Ar | 308.7 | 250.9 | 37.6 | 45.0 |
| MAE | 98.3 | 74.5 | 13.7 | 13.0 |
| ABS | MP2 | |||
| Kcal/mol | 6-31G** | 6-311G** | 6-31+G** | 6-311+G** |
| Li | 18.6 | 10.7 | 8.5 | 7.7 |
| Be | 33.8 | 14.2 | 3.7 | 2.7 |
| B | 39.7 | 19.7 | 7.7 | 6.1 |
| C | 34.5 | 20.5 | 6.4 | 4.8 |
| N | 52.6 | 47.1 | 18.5 | 18.9 |
| O | 47.7 | 43.4 | 8.6 | 10.6 |
| F | 53.7 | 41.4 | 0.0 | 3.7 |
| Ne | 1040.2 | 838.3 | 144.3 | 141.2 |
| Na | 11.2 | 9.9 | 6.8 | 6.5 |
| Mg | 13.8 | 10.0 | 2.0 | 1.7 |
| Al | 15.0 | 11.1 | 8.5 | 7.8 |
| Si | 14.5 | 11.8 | 7.4 | 7.3 |
| P | 31.7 | 19.1 | 18.2 | 18.0 |
| S | 25.8 | 14.9 | 14.6 | 14.6 |
| Cl | 20.8 | 11.1 | 9.9 | 9.6 |
| Ar | 331.6 | 282.8 | 47.9 | 56.2 |
| MAE | 111.6 | 87.9 | 19.6 | 19.8 |
| ABS | M062X | |||
| Kcal/mol | 6-31G** | 6-311G** | 6-31+G** | 6-311+G** |
| Li | 12.1 | 5.4 | 2.8 | 2.3 |
| Be | 29.0 | 11.5 | 0.9 | 1.0 |
| B | 35.2 | 15.6 | 2.3 | 1.4 |
| C | 30.1 | 15.6 | 1.6 | 0.3 |
| N | 38.3 | 31.2 | 4.2 | 4.2 |
| O | 39.0 | 31.2 | 3.6 | 3.5 |
| F | 52.8 | 35.9 | 5.0 | 5.2 |
| Ne | 983.4 | 791.2 | 135.2 | 127.6 |
| Na | 3.3 | 2.8 | 0.4 | 0.4 |
| Mg | 13.6 | 9.3 | 0.4 | 0.3 |
| Al | 12.0 | 7.1 | 4.3 | 4.1 |
| Si | 11.2 | 7.4 | 3.5 | 3.3 |
| P | 11.7 | 0.9 | 1.1 | 1.4 |
| S | 9.8 | 0.8 | 0.7 | 0.7 |
| Cl | 9.2 | 1.1 | 1.3 | 1.7 |
| Ar | 307.4 | 248.6 | 37.9 | 46.7 |
| MAE | 99.9 | 76.0 | 12.8 | 12.8 |
結論: B3lyp MP2 M062X 在6-31+G跟6-311+G或(++)，所計算的數值都比較接近實驗值