林奕諄-第六週作業
1.Please use ChatGPT to explore a thematic series of questions within the scope of computational chemistry and follow up with further inquiries about any unfamiliar terms ( except homework )
ChatGPT
2.Use Gaussian or WebMO to calculate the Electron Affinity of Helium、Neon、Argon, by using B3LYP、MP2 and M062X theoretical methods with cc-pVTZ、aug-cc-pVTZ、d-aug-cc-pVTZ basis set, and do some simple statistical analysis.(check your unit、analysis tools)
| MP2 | B3LYP | M062X | Experimental values | ||
| He | cc-pVTZ | -394.5 | -376.8 | -367.4 | -5.0 |
| aug-cc-pVTZ | -68.4 | -61.9 | -62.7 | ||
| d-aug-cc-pVTZ | -13.2 | -10.1 | |||
| Ne | cc-pVTZ | -672.0 | -630.0 | -634.6 | -6.9 |
| aug-cc-pVTZ | -141.3 | -130.2 | -131.7 | ||
| d-aug-cc-pVTZ | -33.4 | -28.4 | -31.8 | ||
| Ar | cc-pVTZ | -330.7 | -302.7 | -301.1 | -8.4 |
| aug-cc-pVTZ | -77.8 | -72.2 | -72.8 | ||
| d-aug-cc-pVTZ | -77.8 | -72.2 | -72.8 |
| MP2 | B3LYP | M062X | ||
| He | cc-pVTZ | -389.5 | 371.8 | 362.4 |
| aug-cc-pVTZ | 73.3 | 56.9 | 57.7 | |
| d-aug-cc-pVTZ | 8.2 | 5.1 | ||
| Ne | cc-pVTZ | 665.1 | 623.1 | 627.7 |
| aug-cc-pVTZ | 134.4 | 123.3 | 124.8 | |
| d-aug-cc-pVTZ | 26.5 | 21.5 | 24.9 | |
| Ar | cc-pVTZ | 322.3 | 294.3 | 292.7 |
| aug-cc-pVTZ | 69.4 | 63.8 | 64.4 | |
| d-aug-cc-pVTZ | 69.4 | 63.8 | 64.4 |