benzene dimer (stack) (1.2)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 1.2 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 3.889216135 1.244058476 0.000000000 C 4.204195351 0.622134657 -1.206205000 C 4.204195351 0.622134657 1.206205000 C 4.833081189 -0.621699240 -1.206954000 C 5.145836638 -1.244929310 0.000000000 C 4.833081189 -0.621699240 1.206954000 H 3.388545931 2.202462660 0.000000000 H 3.954337067 1.102778154 2.142315000 H 5.077656461 -1.104085746 2.143798000 H 5.635161766 -2.209685917 0.000000000 H 5.077656461 -1.104085746 -2.143798000 H 3.954337067 1.102778154 -2.142315000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.92 |