benzene dimer (stack) (1.0)MP2/CBS extrapolation: aug-cc-pVTZ to aug-cc-pVQZ, CCSD(T) correction in aug-cc-pVDZ 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: MP2/cc-pVTZ Tags: Complex, S22x5, S22, S26, dispersion bonded, stack Structure:
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C -1.047825000 -1.421674000 0.000000000 C -1.454503000 -0.855446000 1.206205000 C -1.454503000 -0.855446000 -1.206205000 C -2.266797000 0.277161000 1.206954000 C -2.671478000 0.845021000 0.000000000 C -2.266797000 0.277161000 -1.206954000 H -1.133853000 -1.292059000 -2.142315000 H -2.582494000 0.716307000 -2.143798000 H -3.303042000 1.723270000 0.000000000 H -2.582494000 0.716307000 2.143798000 H -1.133853000 -1.292059000 2.142315000 H -0.406025000 -2.291905000 0.000000000 C 1.047825000 1.421674000 0.000000000 C 1.454503000 0.855446000 -1.206205000 C 1.454503000 0.855446000 1.206205000 C 2.266797000 -0.277161000 -1.206954000 C 2.671478000 -0.845021000 0.000000000 C 2.266797000 -0.277161000 1.206954000 H 0.406025000 2.291905000 0.000000000 H 1.133853000 1.292059000 2.142315000 H 2.582494000 -0.716307000 2.143798000 H 3.303042000 -1.723270000 0.000000000 H 2.582494000 -0.716307000 -2.143798000 H 1.133853000 1.292059000 -2.142315000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.81 |