Benzene HCN complexMP2/CBS extrapolation: aug-cc-pVTZ to aug-cc-pVQZ, CCSD(T) correction in modified (see orig. paper) cc-pVTZ basis setFrom Dataset: S22 – benchmark noncovalent complexes Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993 Optimization level: MP2/cc-pVTZ Tags: Complex,S22, S26 Structure:
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C -0.7097741 -0.9904230 1.2077018 C -1.4065340 -0.9653529 0.0000000 C -0.7097741 -0.9904230 -1.2077018 C 0.6839651 -1.0405105 -1.2078652 C 1.3809779 -1.0655522 0.0000000 C 0.6839651 -1.0405105 1.2078652 H -1.2499482 -0.9686280 2.1440507 H -2.4869197 -0.9237060 0.0000000 H -1.2499482 -0.9686280 -2.1440507 H 1.2242882 -1.0580753 -2.1442563 H 2.4615886 -1.1029818 0.0000000 H 1.2242882 -1.0580753 2.1442563 N -0.0034118 3.5353926 0.0000000 C 0.0751963 2.3707040 0.0000000 H 0.1476295 1.3052847 0.0000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS | yes | -5.16 | |
| CCSD(T)/CBS | yes | -4.46 |