Methane dimerMP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in cc-pVQZ basis setFrom Dataset: S22 – benchmark noncovalent complexes Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993 Optimization level: CCSD(T)/cc-pVTZ Tags: Complex,S22, S26,dispersion bonded Structure:
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C 0.000000 -0.000140 1.859161 H -0.888551 0.513060 1.494685 H 0.888551 0.513060 1.494685 H 0.000000 -1.026339 1.494868 H 0.000000 0.000089 2.948284 C 0.000000 0.000140 -1.859161 H 0.000000 -0.000089 -2.948284 H -0.888551 -0.513060 -1.494685 H 0.888551 -0.513060 -1.494685 H 0.000000 1.026339 -1.494868 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS | yes | -0.51 | |
| CCSD(T)/CBS | yes | -0.53 |