benzene ... HCN (1.0)MP2/CBS extrapolation: aug-cc-pVTZ to aug-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 -0.709774000 -0.990423000 1.207702000 C -1.406534000 -0.965353000 0.000000000 C -0.709774000 -0.990423000 -1.207702000 C 0.683965000 -1.040510000 -1.207865000 C 1.380978000 -1.065552000 0.000000000 C 0.683965000 -1.040510000 1.207865000 H -1.249948000 -0.968628000 2.144051000 H -2.486920000 -0.923706000 0.000000000 H -1.249948000 -0.968628000 -2.144051000 H 1.224288000 -1.058075000 -2.144256000 H 2.461589000 -1.102982000 0.000000000 H 1.224288000 -1.058075000 2.144256000 N -0.003412000 3.535393000 0.000000000 C 0.075196000 2.370704000 0.000000000 H 0.147629000 1.305285000 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.52 |