王葳翔 第七周進度
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Calculate the structures and atomization energies (AE) of XHn (X = H~Ne) by using B3LYP、MP2 theoretical methods with 6-31+G(d,p)、aug-cc-pVTZ
B3LYP/6-31+G(d,p)
| B3LYP | ||||||
| molecule | ZPE(Hartree) | E(molecule)/6-31+G(d,p) | atom | E(atom)/6-31+G(d,p) | AE(hartree) | AE(kcal/mol) |
| H2 | -0.00132 | -1.17854 | H | -0.50027 | 0.17800 | 111.7 |
| LiH | -0.01290 | -8.08259 | Li | -7.4912 | 0.09112 | 57.2 |
| BeH2 | -0.00321 | -15.91946 | Be | -14.67075 | 0.24817 | 155.7 |
| BH3 | 0.00877 | -26.61722 | B | -24.65956 | 0.45685 | 286.7 |
| CH4 | 0.02746 | -40.52614 | C | -37.85133 | 0.67373 | 422.8 |
| NH3 | 0.01633 | -56.56699 | N | -54.58777 | 0.47840 | 300.2 |
| H2O | 0.00376 | -76.32899 | O | -75.0676 | 0.26085 | 163.7 |
| HF | -0.00714 | -100.45137 | F | -99.7306 | 0.22050 | 138.4 |
B3LYP/aug-cc-pVTZ
| B3LYP | ||||||
| molecule | ZPE(Hartree) | E(molecule)aug-cc-pVTZ | atom | E(atom)/6-31+G(d,p) | AE(hartree) | AE(kcal/mol) |
| H2 | -0.00142 | -1.18002 | H | -0.50226 | 0.17550 | 110.1 |
| LiH | -0.01283 | -8.08756 | Li | -7.49205 | 0.09325 | 58.5 |
| BeH2 | -0.00321 | -15.92444 | Be | -14.67245 | 0.24747 | 155.3 |
| BH3 | 0.00873 | -26.62438 | B | -24.66389 | 0.45371 | 284.7 |
| CH4 | 0.02723 | -40.53843 | C | -37.85906 | 0.67032 | 420.6 |
| NH3 | 0.01612 | -56.58886 | N | -54.60289 | 0.47919 | 300.7 |
| H2O | 0.00360 | -76.46620 | O | -75.09418 | 0.36750 | 230.6 |
| HF | -0.00713 | -100.49007 | F | -99.76614 | 0.22167 | 139.1 |
MP2/6-31+G(d,p)
| MP2 | ||||||
| molecule | ZPE(Hartree) | E(molecule)/6-31+G(d,p) | atom | E(atom)/6-31+G(d,p) | AE(hartree) | AE(kcal/mol) |
| H2 | -0.00096 | -1.15766 | H | -0.49823 | 0.16120 | 101.2 |
| LiH | -0.01288 | -8.00181 | Li | -7.43156 | 0.07201 | 45.2 |
| BeH2 | -0.00296 | -15.81668 | Be | -14.59558 | 0.22463 | 141.0 |
| BH3 | 0.00981 | -26.48723 | B | -24.56311 | 0.42943 | 269.5 |
| CH4 | 0.02897 | -40.36595 | C | -37.66170 | 0.71132 | 446.4 |
| NH3 | 0.01727 | -56.39205 | N | -54.45920 | 0.43815 | 274.9 |
| H2O | 0.00400 | -76.23311 | O | -74.88529 | 0.35135 | 220.5 |
| HF | -0.00703 | -100.21581 | F | -99.49882 | 0.21876 | 137.3 |
MP2/6-31+G(d,p)
| MP2 | ||||||
| molecule | ZPE(Hartree) | E(molecule)aug-cc-pVTZ | atom | E(atom)/6-31+G(d,p) | AE(hartree) | AE(kcal/mol) |
| H2 | -0.00118 | -1.165023 | H | -0.49982 | 0.165383 | 103.8 |
| LiH | -0.012857 | -8.015013 | Li | -7.43271 | 0.082483 | 51.8 |
| BeH2 | -0.003235 | -15.833467 | Be | -14.60119 | 0.232637 | 146.0 |
| BH3 | 0.009215 | -26.515015 | B | -24.57658 | 0.438975 | 275.5 |
| CH4 | 0.028113 | -40.414458 | C | -37.68954 | 0.725638 | 455.3 |
| NH3 | 0.016574 | -56.46054 | N | -54.37871 | 0.58237 | 365.4 |
| H2O | 0.003769 | -76.328992 | O | -74.85398 | 0.475372 | 298.3 |
| HF | -0.007021 | -100.34089 | F | -99.61211 | 0.22896 | 143.7 |