Benzene dimer parallel displacedMP2/CBS extrapolation: aug-cc-pVTZ to aug-cc-pVQZ, CCSD(T) correction in aug-cc-pVDZ 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: MP2/cc-pVTZ Tags: Complex,S22, S26,stack,dispersion bonded Structure:
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C -1.0478252 -1.4216736 0.0000000 C -1.4545034 -0.8554459 1.2062048 C -1.4545034 -0.8554459 -1.2062048 C -2.2667970 0.2771610 1.2069539 C -2.6714781 0.8450211 0.0000000 C -2.2667970 0.2771610 -1.2069539 H -1.1338534 -1.2920593 -2.1423150 H -2.5824943 0.7163066 -2.1437977 H -3.3030422 1.7232700 0.0000000 H -2.5824943 0.7163066 2.1437977 H -1.1338534 -1.2920593 2.1423150 H -0.4060253 -2.2919049 0.0000000 C 1.0478252 1.4216736 0.0000000 C 1.4545034 0.8554459 -1.2062048 C 1.4545034 0.8554459 1.2062048 C 2.2667970 -0.2771610 -1.2069539 C 2.6714781 -0.8450211 0.0000000 C 2.2667970 -0.2771610 1.2069539 H 0.4060253 2.2919049 0.0000000 H 1.1338534 1.2920593 2.1423150 H 2.5824943 -0.7163066 2.1437977 H 3.3030422 -1.7232700 0.0000000 H 2.5824943 -0.7163066 -2.1437977 H 1.1338534 1.2920593 -2.1423150 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS | yes | -4.95 | |
| CCSD(T)/CBS | yes | -2.73 |