phenol dimer (1.5)MP2/CBS extrapolation: cc-pVTZ to 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 1.5 original intermolecular distance) Tags: Complex, S22x5, shifted, longer Structure:
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C -1.445967355 -1.221065858 0.265808750 O -0.945229913 -0.047318091 -0.209467563 H 0.000000000 0.000000000 0.000000000 C -0.683142700 -2.127785201 1.005109011 C -1.257798399 -3.314090975 1.456540663 C -2.590627730 -3.605427919 1.179051667 C -3.348500619 -2.695116849 0.443286115 C -2.782549405 -1.509701903 -0.013287247 H 0.352786431 -1.905463972 1.224781047 H -0.656349187 -4.009576034 2.026231320 H -3.032993188 -4.526384329 1.531085059 H -4.385512900 -2.907317436 0.221017935 H -3.357888956 -0.796017014 -0.586234960 O 2.905815129 0.000000000 0.000000000 C 3.504307543 -1.142898789 -0.483732445 H 3.505164585 0.417604441 0.628041164 C 2.807811138 -1.867622674 -1.447211527 C 3.367065752 -3.035912794 -1.954567993 C 4.611622130 -3.479350313 -1.509647408 C 5.298935613 -2.744696418 -0.547410307 C 4.746635586 -1.574952605 -0.029436748 H 1.843780851 -1.513028491 -1.784467064 H 2.824055234 -3.600082357 -2.699896207 H 5.040282065 -4.387511286 -1.908204233 H 6.264949154 -3.077497147 -0.194005162 H 5.278615982 -1.004251641 0.722333197 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.41 |