pyrazine dimer (1.2)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 1.2 original intermolecular distance) Tags: Complex, S22x5, dispersion bonded, shifted, longer, stack Structure:
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C 0.395653045 1.059432142 -0.696139000 C 0.395653045 1.059432142 0.696139000 N -0.003263357 0.000227377 1.414480000 C -0.391847355 -1.059697307 0.696729000 C -0.391847355 -1.059697307 -0.696729000 N -0.003263357 0.000227377 -1.414480000 H 0.718983381 1.933370245 -1.247280000 H 0.718983381 1.933370245 1.247280000 H -0.713152254 -1.934362753 1.247560000 H -0.713152254 -1.934362753 -1.247560000 C 4.442367465 0.643131999 1.130045000 C 3.906622500 -0.642689433 1.130631000 N 3.633601432 -1.306738847 0.000000000 C 3.906622500 -0.642689433 -1.130631000 C 4.442367465 0.643131999 -1.130045000 N 4.719852404 1.305979850 0.000000000 H 4.653325610 1.152471205 2.061864000 H 3.686886981 -1.147744338 2.062399000 H 3.686886981 -1.147744338 -2.062399000 H 4.653325610 1.152471205 -2.061864000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.02 |