HCl Computational Results
HCl equilibrium bond length, Re, calculated at various levels of theory
Gaussian 98W on Pentium 133 MMX
| Model Chemistry | Basis Functions | Gaussian Primitives | Time (mm:ss) | Re | RMS error |
| HF/3-21G | 15 | 30 | 3:40 | 1.29370 | 0.0191 |
| HF/6-31G | 15 | 50 | 7:14 | 1.29530 | 0.0207 |
| MP2/ 6-31G(d) | 21 | 56 | 24:56 | 1.28006 | 0.0055 |
| MP2/6-311+G(d,p) | 36 | 60 | 54:15 | 1.27306 | 0.0015 |
| QCISD(T)/6-31G(d,p) | 24 | 59 | 38:05 | 1.27350 | 0.0011 |
| Experiment | 1.27460 |