pyrazine dimer (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, S22x5, S22, S26, dispersion bonded, stack Structure:
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C -1.247189000 -1.171821000 -0.696139000 C -1.247189000 -1.171821000 0.696139000 N -0.258951000 -1.723577000 1.414480000 C 0.731533000 -2.265222000 0.696729000 C 0.731533000 -2.265222000 -0.696729000 N -0.258951000 -1.723577000 -1.414480000 H -2.063436000 -0.722320000 -1.247280000 H -2.063436000 -0.722320000 1.247280000 H 1.548800000 -2.712828000 1.247560000 H 1.548800000 -2.712828000 -1.247560000 C -0.338003000 2.080061000 1.130045000 C 0.854025000 1.359347000 1.130631000 N 1.470179000 0.990760000 0.000000000 C 0.854025000 1.359347000 -1.130631000 C -0.338003000 2.080061000 -1.130045000 N -0.952306000 2.452884000 0.000000000 H -0.810376000 2.364303000 2.061864000 H 1.320858000 1.067061000 2.062399000 H 1.320858000 1.067061000 -2.062399000 H -0.810376000 2.364303000 -2.061864000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.51 |