benzene ... ammonia (1.5)MP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, 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 (shifted along axis of monomer centers of mass to 1.5 original intermolecular distance) Tags: Complex, S22x5, shifted, longer Structure:
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C 0.000000000 0.000000000 -1.207108000 C -0.094723910 -0.690687169 0.000000000 C 0.000000000 0.000000000 1.207108000 C 0.189293052 1.381194838 1.207073000 C 0.284209467 2.071771374 0.000000000 C 0.189293052 1.381194838 -1.207073000 H -0.070884435 -0.536454706 -2.143289000 H -0.235335157 -1.762640796 0.000000000 H -0.070884435 -0.536454706 2.143289000 H 0.262434233 1.916830087 2.143695000 H 0.430373810 3.143257869 0.000000000 H 0.262434233 1.916830087 -2.143695000 N 4.871991508 -0.175158455 0.000000000 H 5.235282302 0.316960994 -0.806073000 H 5.235282302 0.316960994 0.806073000 H 3.873897081 0.000000000 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.85 |