Benzene dimer T-shapedMP2/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 Structure:
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C 0.0000000 0.0000000 1.0590353 C 0.0000000 -1.2060084 1.7576742 C 0.0000000 -1.2071767 3.1515905 C 0.0000000 0.0000000 3.8485751 C 0.0000000 1.2071767 3.1515905 C 0.0000000 1.2060084 1.7576742 H 0.0000000 0.0000000 -0.0215805 H 0.0000000 -2.1416387 1.2144217 H 0.0000000 -2.1435657 3.6929953 H 0.0000000 0.0000000 4.9301499 H 0.0000000 2.1435657 3.6929953 H 0.0000000 2.1416387 1.2144217 C -1.3940633 0.0000000 -2.4541524 C -0.6970468 1.2072378 -2.4546277 C 0.6970468 1.2072378 -2.4546277 C 1.3940633 0.0000000 -2.4541524 C 0.6970468 -1.2072378 -2.4546277 C -0.6970468 -1.2072378 -2.4546277 H -2.4753995 0.0000000 -2.4503221 H -1.2382321 2.1435655 -2.4536764 H 1.2382321 2.1435655 -2.4536764 H 2.4753995 0.0000000 -2.4503221 H 1.2382321 -2.1435655 -2.4536764 H -1.2382321 -2.1435655 -2.4536764 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS | yes | -3.62 | |
| CCSD(T)/CBS | yes | -2.74 |