| 中性 | multiplicity | HF/6-31G** | HF/6-311G** | B3LYP/6-31G** | B3LYP/6-311G** | MP2/6-31G** | MP2/6-311G** |
| H | 2 | -312.6 | -313.6 | -313.9 | -315.1 | -312.6 | -313.6 |
| He | 1 | -1791.6 | -1794.6 | -1824.2 | -1827.9 | -1807.6 | -1810.1 |
| Li | 2 | -4663.2 | -4663.6 | -4700.6 | -4700.8 | -4663.2 | -4663.6 |
| Be | 1 | -9140.8 | -9143.9 | -9204.4 | -9206.2 | -9157.3 | -9160.6 |
| B | 2 | -15387.6 | -15392.6 | -15470.6 | -15475.3 | -15410.6 | -15417.3 |
| C | 3 | -23644.7 | -23649.9 | -23748.5 | -23754.6 | -23677.4 | -23685.0 |
| N | 4 | -34126.9 | -34134.7 | -34251.8 | -34260.6 | -34171.8 | -34183.1 |
| O | 3 | -46926.9 | -46940.3 | -47100.5 | -47116.1 | -46987.2 | -47011.1 |
| F | 2 | -62351.5 | -62371.5 | -62571.5 | -62595.5 | -62428.3 | -62470.2 |
| Ne | 1 | -80617.7 | -80647.9 | -80881.2 | -80916.7 | -80712.0 | -80779.1 |
| Na | 2 | -101555.5 | -101558.3 | -101830.6 | -101834.9 | -101555.5 | -101558.3 |
| Mg | 1 | -125246.2 | -125253.1 | -125549.8 | -125558.4 | -125260.0 | -125266.9 |
| Al | 2 | -151765.3 | -151774.8 | -152086.1 | -152097.3 | -151783.6 | -151793.7 |
| Si | 3 | -181241.9 | -181253.6 | -181580.8 | -181594.6 | -181267.2 | -181279.9 |
| P | 4 | -213783.1 | -213793.9 | -214139.5 | -214153.5 | -213818.7 | -213831.4 |
| S | 3 | -249416.2 | -249430.2 | -249810.9 | -249827.9 | -249464.7 | -249481.9 |
| Cl | 2 | -288303.6 | -288319.3 | -288735.5 | -288754.3 | -288369.2 | -288389.7 |
| Ar | 1 | -330550.5 | -330571.2 | -331017.0 | -331039.6 | -330636.7 | -330663.6 |
cation (unit:kcal/mol)
| +1價 | multiplicity | HF/6-31G** | HF/6-311G** | B3LYP/6-31G** | B3LYP/6-311G** | MP2/6-31G** | MP2/6-311G** |
| H | 1 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 |
| He | 2 | -1251.0 | -1253.8 | -1250.7 | -1253.1 | -1251.0 | -1253.8 |
| Li | 1 | -4540.3 | -4540.5 | -4571.1 | -4571.3 | -4540.3 | -4540.5 |
| Be | 2 | -8957.9 | -8958.3 | -8995.8 | -8996.0 | -8957.9 | -8958.3 |
| B | 1 | -15206.9 | -15207.6 | -15273.6 | -15274.1 | -15228.2 | -15229.2 |
| C | 2 | -23397.6 | -23400.6 | -23485.6 | -23488.8 | -23425.2 | -23428.7 |
| N | 3 | -33804.8 | -33813.5 | -33913.8 | -33923.1 | -33839.2 | -33850.8 |
| O | 4 | -46650.0 | -46663.8 | -46778.0 | -46792.3 | -46688.8 | -46712.8 |
| F | 3 | -61992.0 | -62009.9 | -62170.7 | -62189.3 | -62040.7 | -62080.3 |
| Ne | 2 | -80164.2 | -80192.5 | -80390.3 | -80419.2 | -80224.7 | -80289.0 |
| Na | 1 | -101441.2 | -101444.3 | -101706.0 | -101709.9 | -101441.2 | -101444.3 |
| Mg | 2 | -125093.9 | -125100.8 | -125371.6 | -125380.2 | -125093.9 | -125100.8 |
| Al | 1 | -151637.1 | -151646.5 | -151947.3 | -151958.6 | -151653.4 | -151663.2 |
| Si | 2 | -181065.9 | -181077.5 | -181393.8 | -181407.6 | -181087.5 | -181100.0 |
| P | 3 | -213553.8 | -213564.5 | -213900.1 | -213913.5 | -213583.7 | -213596.0 |
| S | 4 | -249205.3 | -249219.3 | -249569.3 | -249585.4 | -249246.2 | -249262.6 |
| Cl | 3 | -288031.9 | -288046.8 | -288435.0 | -288451.7 | -288085.6 | -288104.4 |
| Ar | 2 | -330212.5 | -330233.2 | -330652.9 | -330674.4 | -330282.8 | -330309.6 |
Ionization Energy (unit:kcal/mol)
| Ionization Energy | Exp | HF/6-31G** | HF/6-311G** | B3LYP/6-31G** | B3LYP/6-311G** | MP2/6-31G** | MP2/6-311G** |
| H | 313.6 | 312.6 | 313.6 | 313.9 | 315.1 | 312.6 | 313.6 |
| He | 567.0 | 540.6 | 540.8 | 573.5 | 574.8 | 556.6 | 556.2 |
| Li | 124.3 | 122.9 | 123.1 | 129.5 | 129.5 | 122.9 | 123.1 |
| Be | 214.9 | 182.9 | 185.5 | 208.7 | 210.1 | 199.4 | 202.3 |
| B | 191.4 | 180.7 | 185.1 | 197.0 | 201.2 | 182.4 | 188.1 |
| C | 259.7 | 247.1 | 249.3 | 262.9 | 265.8 | 252.2 | 256.3 |
| N | 335.1 | 322.1 | 321.2 | 338.0 | 337.5 | 332.6 | 332.3 |
| O | 314.1 | 276.9 | 276.4 | 322.6 | 323.7 | 298.5 | 298.3 |
| F | 401.7 | 359.5 | 361.7 | 400.8 | 406.2 | 387.6 | 390.0 |
| Ne | 497.2 | 453.5 | 455.4 | 491.0 | 497.5 | 487.4 | 490.1 |
| Na | 118.5 | 114.3 | 114.0 | 124.7 | 125.0 | 114.3 | 114.0 |
| Mg | 176.4 | 152.3 | 152.3 | 178.2 | 178.2 | 166.1 | 166.1 |
| Al | 138.1 | 128.1 | 128.2 | 138.7 | 138.7 | 130.2 | 130.4 |
| Si | 187.9 | 176.0 | 176.1 | 186.9 | 187.0 | 179.7 | 179.9 |
| P | 241.9 | 229.3 | 229.3 | 239.4 | 240.0 | 235.0 | 235.4 |
| S | 238.9 | 210.9 | 210.9 | 241.6 | 242.5 | 218.6 | 219.3 |
| Cl | 299.1 | 271.7 | 272.6 | 300.5 | 302.6 | 283.6 | 285.2 |
| Ar | 363.4 | 338.0 | 337.9 | 364.1 | 365.3 | 353.9 | 354.0 |
(unit:kcal/mol)
Absolute error (unit:kcal/mol)
| absolute error | HF/6-31G** | HF/6-311G** | B3LYP/6-31G** | B3LYP/6-311G** | MP2/6-31G** | MP2/6-311G** |
| H | 1.0 | 0.0 | 0.3 | 1.5 | 1.0 | 0.0 |
| He | 26.4 | 26.3 | 6.4 | 7.7 | 10.4 | 10.8 |
| Li | 1.4 | 1.2 | 5.2 | 5.2 | 1.4 | 1.2 |
| Be | 32.1 | 29.4 | 6.3 | 4.8 | 15.5 | 12.6 |
| B | 10.7 | 6.3 | 5.6 | 9.8 | 9.0 | 3.3 |
| C | 12.6 | 10.4 | 3.2 | 6.1 | 7.5 | 3.3 |
| N | 13.0 | 13.8 | 2.9 | 2.5 | 2.5 | 2.7 |
| O | 37.2 | 37.7 | 8.5 | 9.7 | 15.6 | 15.8 |
| F | 42.2 | 40.0 | 0.9 | 4.5 | 14.1 | 11.7 |
| Ne | 43.7 | 41.7 | 6.2 | 0.3 | 9.8 | 7.1 |
| Na | 4.2 | 4.5 | 6.1 | 6.4 | 4.2 | 4.5 |
| Mg | 24.1 | 24.1 | 1.8 | 1.8 | 10.3 | 10.3 |
| Al | 10.0 | 9.9 | 0.6 | 0.5 | 7.9 | 7.7 |
| Si | 11.9 | 11.9 | 1.0 | 0.9 | 8.3 | 8.0 |
| P | 12.6 | 12.6 | 2.5 | 1.9 | 6.9 | 6.5 |
| S | 28.0 | 28.0 | 2.7 | 3.6 | 20.3 | 19.6 |
| Cl | 27.4 | 26.5 | 1.4 | 3.5 | 15.5 | 13.9 |
| Ar | 25.4 | 25.5 | 0.7 | 1.8 | 9.6 | 9.4 |
| Mean absolute error | 20.2 | 19.4 | 3.5 | 4.0 | 9.4 | 8.2 |
