魏亭宜-第三週作業
1. HF/6-31G*
| 原子 | 基態能量(Hartree) | 激發態能量(Hartree) | 電子游離能(kcal/mol) | 實驗值(kcal/mol) |
| H | -0.498233 | 0 | 312.6412075 | 313.575872 |
| He | -2.85516 | -1.993618 | 540.617605 | 566.9939338 |
| Li | -7.431372 | -7.235536 | 122.88709 | 124.3309212 |
| Be | -14.566944 | -14.275522 | 182.867305 | 214.985897 |
| B | -24.522037 | -24.234058 | 180.7068225 | 191.3482036 |
| C | -37.588558 | -37.287076 | 189.179955 | 259.680019 |
| N | -54.245778 | -53.74712 | 312.907895 | 335.1581138 |
| O | -74.656604 | -74.158506 | 312.556495 | 314.0299834 |
| F | -99.364957 | -98.63261 | 459.5477425 | 401.769086 |
| Ne | -128.474407 | -127.751712 | 453.4911125 | 497.2997842 |
| Na | -161.8414351 | -161.6592883 | 114.2971088 | 118.4991748 |
| Mg | -199.5956109 | -199.3528422 | 152.3373887 | 176.3147262 |
| Al | -241.8569755 | -241.5226831 | 209.7684678 | 138.025965 |
| Si | -288.8317857 | -288.5512951 | 176.0078659 | 187.978219 |
| P | -340.6902044 | -340.3248016 | 229.2902664 | 241.8262708 |
| S | -397.4759576 | -397.1398511 | 210.9068457 | 238.9103976 |
| Cl | -459.4479639 | -459.0150239 | 271.6698519 | 299.0443072 |
| Ar | -526.7737449 | -526.2350414 | 338.0364469 | 363.4325236 |
2. PM3
| 原子 | 基態能量(Hartree) | 激發態能量(Hartree) | 電子游離能(kcal/mol) | 實驗值(kcal/mol) |
| H | 0.083029822 | 0.563465529 | 301.473406 | 313.575872 |
| He | N/A | N/A | 0 | 566.9939338 |
| Li | -0.133561185 | 0.061210231 | 122.2190637 | 124.3309212 |
| Be | 0.122643567 | 0.425895349 | 190.2904932 | 214.985897 |
| B | 0.216251715 | 0.371056551 | 97.14003465 | 191.3482036 |
| C | 0.27233055 | 0.634757563 | 227.4229507 | 259.680019 |
| N | 0.180076962 | 0.668187361 | 306.2892752 | 335.1581138 |
| O | 0.094913308 | 0.564016111 | 294.3620091 | 314.0299834 |
| F | 0.030103131 | 0.632513794 | 378.0126911 | 401.769086 |
| Ne | N/A | N/A | 0 | 497.2997842 |
| Na | 0.040875877 | 0.216109331 | 109.9589927 | 118.4991748 |
| Mg | 0.05577605 | 0.347175698 | 182.8532787 | 176.3147262 |
| Al | 0.126675378 | 0.235111314 | 68.04354971 | 138.025965 |
| Si | 0.17273046 | 0.447361501 | 172.3309783 | 187.978219 |
| P | 0.120428461 | 0.45831773 | 212.0255164 | 241.8262708 |
| S | 0.105815135 | 0.434864502 | 206.4784773 | 238.9103976 |
| Cl | 0.046198506 | 0.44947355 | 253.0550902 | 299.0443072 |
| Ar | N/A | N/A | 0 | 363.4325236 |
3. MP2/6-31G*
| 原子 | 基態能量(Hartree) | 激發態能量(Hartree) | 電子游離能(kcal/mol) | 實驗值(kcal/mol) |
| H | -0.498232909 | 0 | 312.6411505 | 313.575872 |
| He | -2.866360549 | -1.993617776 | 547.6460902 | 566.9939338 |
| Li | -7.431372336 | -7.235536473 | 122.8870041 | 124.3309212 |
| Be | -14.59326031 | -14.27552235 | 199.3805708 | 214.985897 |
| B | -24.55871859 | -24.26805075 | 182.3940699 | 191.3482036 |
| C | -37.73297446 | -37.3310664 | 252.1973045 | 259.680019 |
| N | -54.45700789 | -53.9269858 | 332.5888602 | 335.1581138 |
| O | -74.88003673 | -74.40440333 | 298.4599618 | 314.0299834 |
| F | -99.48727111 | -98.86962892 | 387.5704748 | 401.769086 |
| Ne | -128.6247223 | -127.848065 | 487.3524563 | 497.2997842 |
| Na | -161.8414351 | -161.6592883 | 114.2971087 | 118.4991748 |
| Mg | -199.6175974 | -199.3528422 | 166.133881 | 176.3147262 |
| Al | -241.886252 | -241.6787307 | 130.2196035 | 138.025965 |
| Si | -288.8720302 | -288.5857295 | 179.6536627 | 187.978219 |
| P | -340.7468878 | -340.3724554 | 234.9563195 | 241.8262708 |
| S | -397.5533772 | -397.2050292 | 218.5883605 | 238.9103976 |
| Cl | -459.5524333 | -459.1004947 | 283.5914421 | 299.0443072 |
| Ar | -526.9110529 | -526.3471146 | 353.8713069 | 363.4325236 |