indole ... benzene (stack) (1.2)MP2/CBS extrapolation: cc-pVTZ to cc-pVQZ, CCSD(T) correction in 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 0.000000000 0.000000000 0.000000000 C -0.044485647 -1.177978626 0.743160105 C -0.010824638 -2.411208517 0.095333145 C 0.064150773 -2.466933785 -1.295623602 C 0.100950904 -1.287437054 -2.038959973 C 0.067356799 -0.053500209 -1.391376263 H -0.013797739 0.956881587 0.503348328 H -0.091346970 -1.134458005 1.822398921 H -0.039754009 -3.325680275 0.672358669 H 0.085389531 -3.424849020 -1.798373823 H 0.146442780 -1.330172544 -3.119514770 H 0.100852832 0.862456237 -1.964945566 H 3.693358557 -0.578056849 3.494904751 C 3.769100928 -0.571969873 2.415753956 C 3.728646866 0.633650134 1.734349558 H 3.621528388 1.567038531 2.272036098 C 3.831397382 0.624347564 0.333339655 C 3.821230075 1.633662034 -0.673499279 H 3.737606155 2.698030593 -0.533251753 C 3.951817138 0.992808148 -1.884517470 N 4.057522768 -0.360086596 -1.675422891 C 3.973342858 -0.624347564 -0.333339655 C 4.021880657 -1.839842986 0.351754941 H 4.128699483 -2.780217935 -0.172940228 C 3.917109398 -1.796211682 1.733036170 H 3.948740974 -2.718261443 2.297634930 H 4.079468836 -1.056446212 -2.398978775 H 3.988034161 1.398036276 -2.881807744 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.61 |