benzene dimer (stack) (2.0)MP2/CBS extrapolation: aug-cc-pVTZ to aug-cc-pVQZ, CCSD(T) correction in aug-cc-pVDZ 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 2.0 original intermolecular distance) Tags: Complex, S22x5, dispersion bonded, shifted, longer, stack Structure:
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C 0.629051507 -1.244058476 0.000000000 C 0.314072291 -0.622134657 1.206205000 C 0.314072291 -0.622134657 -1.206205000 C -0.314813547 0.621699240 1.206954000 C -0.627568995 1.244929310 0.000000000 C -0.314813547 0.621699240 -1.206954000 H 0.563930576 -1.102778154 -2.142315000 H -0.559388819 1.104085746 -2.143798000 H -1.116894124 2.209685917 0.000000000 H -0.559388819 1.104085746 2.143798000 H 0.563930576 -1.102778154 2.142315000 H 1.129721711 -2.202462660 0.000000000 C 6.901394563 1.244058476 0.000000000 C 7.216373779 0.622134657 -1.206205000 C 7.216373779 0.622134657 1.206205000 C 7.845259617 -0.621699240 -1.206954000 C 8.158015066 -1.244929310 0.000000000 C 7.845259617 -0.621699240 1.206954000 H 6.400724359 2.202462660 0.000000000 H 6.966515495 1.102778154 2.142315000 H 8.089834889 -1.104085746 2.143798000 H 8.647340194 -2.209685917 0.000000000 H 8.089834889 -1.104085746 -2.143798000 H 6.966515495 1.102778154 -2.142315000 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.07 |