indole ... benzene (stack) (1.0)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 Tags: Complex, S22x5, S22, S26, dispersion bonded, stack Structure:
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C -0.021074000 1.531861000 -1.363935000 C -1.274679000 0.974103000 -1.607410000 C -1.378305000 -0.225698000 -2.308415000 C -0.228943000 -0.866405000 -2.768794000 C 1.024788000 -0.303517000 -2.531241000 C 1.129000000 0.896679000 -1.829983000 H 0.060074000 2.456563000 -0.809396000 H -2.165100000 1.465452000 -1.240568000 H -2.350973000 -0.661612000 -2.492670000 H -0.310342000 -1.795576000 -3.317270000 H 1.916585000 -0.794084000 -2.899394000 H 2.100035000 1.332676000 -1.640042000 H -2.941765000 0.895383000 2.223905000 C -2.022067000 0.425854000 1.901355000 C -0.814942000 1.074045000 2.106698000 H -0.785153000 2.044381000 2.585609000 C 0.370429000 0.449285000 1.684746000 C 1.750862000 0.803894000 1.719400000 H 2.187011000 1.699828000 2.127590000 C 2.445136000 -0.231074000 1.135331000 N 1.564646000 -1.213781000 0.755538000 C 0.286121000 -0.826949000 1.061875000 C -0.928467000 -1.485312000 0.860694000 H -0.972920000 -2.455485000 0.383401000 C -2.079285000 -0.841767000 1.287644000 H -3.038997000 -1.320385000 1.146840000 H 1.807574000 -2.036696000 0.233304000 H 3.502879000 -0.348534000 0.969523000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.18 |