pyrazine dimer (0.9)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 0.9 original intermolecular distance) Tags: Complex, S22x5, dispersion bonded, shifted, shorter, stack Structure:
20
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 3.398538200 0.643131999 1.130045000 C 2.862793235 -0.642689433 1.130631000 N 2.589772167 -1.306738847 0.000000000 C 2.862793235 -0.642689433 -1.130631000 C 3.398538200 0.643131999 -1.130045000 N 3.676023139 1.305979850 0.000000000 H 3.609496345 1.152471205 2.061864000 H 2.643057716 -1.147744338 2.062399000 H 2.643057716 -1.147744338 -2.062399000 H 3.609496345 1.152471205 -2.061864000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.69 |