benzene ... HCN (1.5)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 (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 -0.023100946 0.696978594 1.207702000 C -0.046160335 1.393808033 0.000000000 C -0.023100946 0.696978594 -1.207702000 C 0.023085816 -0.696895106 -1.207865000 C 0.046190594 -1.393975010 0.000000000 C 0.023085816 -0.696895106 1.207865000 H -0.038624622 1.237369182 2.144051000 H -0.079148681 2.474493071 0.000000000 H -0.038624622 1.237369182 -2.144051000 H 0.042839694 -1.237142510 -2.144256000 H 0.083401415 -2.474593580 0.000000000 H 0.042839694 -1.237142510 2.144256000 N 5.703808447 0.304536859 0.000000000 C 4.547317699 0.145763954 0.000000000 H 3.489434409 0.000000000 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.09 |