benzene dimer (T-shape) (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, S22, S26, S22x5, T-shape Structure:
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C 0.000000000 0.000000000 1.059035000 C 0.000000000 -1.206008000 1.757674000 C 0.000000000 -1.207177000 3.151591000 C 0.000000000 0.000000000 3.848575000 C 0.000000000 1.207177000 3.151591000 C 0.000000000 1.206008000 1.757674000 H 0.000000000 0.000000000 -0.021580000 H 0.000000000 -2.141639000 1.214422000 H 0.000000000 -2.143566000 3.692995000 H 0.000000000 0.000000000 4.930150000 H 0.000000000 2.143566000 3.692995000 H 0.000000000 2.141639000 1.214422000 C -1.394063000 0.000000000 -2.454152000 C -0.697047000 1.207238000 -2.454628000 C 0.697047000 1.207238000 -2.454628000 C 1.394063000 0.000000000 -2.454152000 C 0.697047000 -1.207238000 -2.454628000 C -0.697047000 -1.207238000 -2.454628000 H -2.475399000 0.000000000 -2.450322000 H -1.238232000 2.143565000 -2.453676000 H 1.238232000 2.143565000 -2.453676000 H 2.475399000 0.000000000 -2.450322000 H 1.238232000 -2.143565000 -2.453676000 H -1.238232000 -2.143565000 -2.453676000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.8 |