魏亭宜-第八、九週作業
•Plot potential energy curve of H2 + H → H + H2 reaction.
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- Calculate the atomization energies by calculating A & AHn in Gaussian.
( kcal/mol )
| Atomization energies of hydrides | |||||
| MP2/6-31+G(d,p) | MP2/aug-cc-pVTZ | B3LYP/6-31+G(d,p) | B3LYP/aug-cc-pVTZ | Experimental value | |
| H2 | 101.2 | 103.8 | 111.7 | 110.1 | 103.3 |
| LiH | 45.2 | 51.8 | 57.2 | 58.5 | 55.7 |
| BeH2 | 141 | 146 | 155.7 | 155.3 | 149.3 |
| BH3 | 269.5 | 275.5 | 286.7 | 284.7 | 266.8 |
| CH4 | 399.4 | 411.4 | 422.8 | 420.6 | 392.4 |
| NH3 | 274.9 | 290.2 | 300.2 | 300.7 | 276.7 |
| H2O | 220.5 | 232.2 | 229.6 | 230.6 | 219.4 |
| HF | 137.3 | 143.7 | 138.4 | 139.1 | 135.4 |
| Atomization energies of hydrides | |||||
| MP2/6-31+G(d,p) | MP2/aug-cc-pVTZ | B3LYP/6-31+G(d,p) | B3LYP/aug-cc-pVTZ | 絕對誤差平均值 | |
| H2 | 2.1 | 0.5 | 8.4 | 6.8 | 4.5 |
| LiH | 10.5 | 3.9 | 1.5 | 2.8 | 4.7 |
| BeH2 | 8.3 | 3.3 | 6.4 | 6 | 6 |
| BH3 | 2.7 | 8.7 | 19.9 | 17.9 | 12.3 |
| CH4 | 7 | 19 | 30.4 | 28.2 | 21.1 |
| NH3 | 1.8 | 13.5 | 23.5 | 24 | 15.7 |
| H2O | 1.1 | 12.8 | 10.2 | 11.2 | 8.8 |
| HF | 1.9 | 8.3 | 3 | 3.7 | 4.2 |
| Atomization energies of hydrides | |||||
| CCSD(T)/aug-cc-pVTZ//MP2/6-31+G(d,p) | CCSD(T)/aug-cc-pVTZ//B3LYP/6-31+G(d,p) | CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ | CCSD(T)/aug-cc-pVTZ//B3LYP/aug-cc-pVTZ | Experimental value | |
| H2 | 108.5 | 108.6 | 108.5 | 108.6 | 103.3 |
| LiH | 56.9 | 56.9 | 56.9 | 56.9 | 55.7 |
| BeH2 | 145.1 | 145.1 | 145.1 | 145.1 | 149.3 |
| BH3 | 276.8 | 276.8 | 276.8 | 276.8 | 266.8 |
| CH4 | 428 | 428 | 428 | 428 | 392.4 |
| NH3 | 291.2 | 291.2 | 291.3 | 291.3 | 276.7 |
| H2O | 228.2 | 228.2 | 228.2 | 228.2 | 219.4 |
| HF | 139.2 | 139.2 | 139.3 | 139.3 | 135.4 |
| Atomization energies of hydrides | |||||
| CCSD(T)/aug-cc-pVTZ//MP2/6-31+G(d,p) | CCSD(T)/aug-cc-pVTZ//B3LYP/6-31+G(d,p) | CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ | CCSD(T)/aug-cc-pVTZ//B3LYP/aug-cc-pVTZ | 絕對誤差平均值 | |
| H2 | 5.2 | 5.3 | 5.2 | 5.3 | 5.2 |
| LiH | 1.2 | 1.2 | 1.2 | 1.2 | 1.2 |
| BeH2 | 4.2 | 4.2 | 4.2 | 4.2 | 4.2 |
| BH3 | 10 | 10 | 10 | 10 | 10 |
| CH4 | 35.6 | 35.6 | 35.6 | 35.6 | 35.6 |
| NH3 | 14.5 | 14.5 | 14.6 | 14.6 | 14.5 |
| H2O | 8.8 | 8.8 | 8.8 | 8.8 | 8.8 |
| HF | 3.8 | 3.8 | 3.9 | 3.9 | 3.8 |
experimental value:Computational Chemistry Comparison and Benchmark DataBase
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