phenol dimer (1.0)MP2/CBS extrapolation: cc-pVTZ to cc-pVQZ, CCSD(T) correction in modified (see orig. paper) cc-pVTZ 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 Structure:
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C -2.007106000 0.763846000 -0.108351000 O -1.388504000 1.929852000 -0.443121000 H -0.523812000 1.964652000 -0.006461000 C -1.463081000 -0.151912000 0.794993000 C -2.147579000 -1.329509000 1.088368000 C -3.374321000 -1.603143000 0.489586000 C -3.914373000 -0.683855000 -0.409103000 C -3.237050000 0.492961000 -0.709613000 H -0.510651000 0.056657000 1.264256000 H -1.715113000 -2.032145000 1.787842000 H -3.902466000 -2.517387000 0.719795000 H -4.867073000 -0.882294000 -0.881132000 H -3.643166000 1.213434000 -1.405759000 O 1.353117000 1.938272000 0.472313000 C 2.036975000 0.786504000 0.149549000 H 1.784285000 2.348749000 1.229711000 C 1.590403000 0.069686000 -0.957415000 C 2.241737000 -1.106977000 -1.312811000 C 3.331567000 -1.566560000 -0.574864000 C 3.769684000 -0.839690000 0.528644000 C 3.122484000 0.338350000 0.896049000 H 0.744551000 0.436798000 -1.521858000 H 1.892146000 -1.664973000 -2.170184000 H 3.833023000 -2.481154000 -0.856667000 H 4.613763000 -1.185010000 1.109263000 H 3.459885000 0.903038000 1.756949000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.05 |