methane dimer (1.0)MP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in cc-pVQZ basis setFrom Dataset: S22x5: S22 in nonequilibrium geometries Dataset reference: L. Gráfová, M. Pitoňák, J. Řezáč, P. Hobza; J. Chem. Thory Comput. 2010, ASAP article Optimization level: CCSD(T)/cc-pVTZ Tags: Complex, S22x5, S22, S26, dispersion bonded Structure:
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C 0.000000000 -0.000140000 1.859161000 H -0.888551000 0.513060000 1.494685000 H 0.888551000 0.513060000 1.494685000 H 0.000000000 -1.026339000 1.494868000 H 0.000000000 0.000089000 2.948284000 C 0.000000000 0.000140000 -1.859161000 H 0.000000000 -0.000089000 -2.948284000 H -0.888551000 -0.513060000 -1.494685000 H 0.888551000 -0.513060000 -1.494685000 H 0.000000000 1.026339000 -1.494868000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.53 |