benzene dimer (T-shape) (2.0)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 (shifted along axis of monomer centers of mass to 2.0 original intermolecular distance) Tags: Complex, S22x5, shifted, longer, Tshape Structure:
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C -1.080615000 0.000000000 0.000000000 C -1.779254000 -1.206008000 0.000000000 C -3.173171000 -1.207177000 0.000000000 C -3.870155000 0.000000000 0.000000000 C -3.173171000 1.207177000 0.000000000 C -1.779254000 1.206008000 0.000000000 H 0.000000000 0.000000000 0.000000000 H -1.236002000 -2.141639000 0.000000000 H -3.714575000 -2.143566000 0.000000000 H -4.951730000 0.000000000 0.000000000 H -3.714575000 2.143566000 0.000000000 H -1.236002000 2.141639000 0.000000000 C 4.865461333 0.000000000 -1.394063000 C 4.865937333 1.207238000 -0.697047000 C 4.865937333 1.207238000 0.697047000 C 4.865461333 0.000000000 1.394063000 C 4.865937333 -1.207238000 0.697047000 C 4.865937333 -1.207238000 -0.697047000 H 4.861631333 0.000000000 -2.475399000 H 4.864985333 2.143565000 -1.238232000 H 4.864985333 2.143565000 1.238232000 H 4.861631333 0.000000000 2.475399000 H 4.864985333 -2.143565000 1.238232000 H 4.864985333 -2.143565000 -1.238232000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.35 |