indole ... benzene (T-shape) (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, shifted, longer, Tshape Structure:
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C -0.052652077 -1.393225783 0.000000000 C -0.025543347 -0.696940104 -1.208292000 C 0.026348254 0.696724226 -1.208365000 C 0.051042263 1.393657541 0.000000000 C 0.026348254 0.696724226 1.208365000 C -0.025543347 -0.696940104 1.208292000 H -0.097430661 -2.473655966 0.000000000 H -0.040509756 -1.237360068 -2.144590000 H 0.050955575 1.236531293 -2.144838000 H 0.089657645 2.474412421 0.000000000 H 0.050955575 1.236531293 2.144838000 H -0.040509756 -1.237360068 2.144590000 H 2.677063232 0.000000000 0.000000000 N 3.684380636 0.005056388 0.000000000 C 4.466034820 1.132604937 0.000000000 C 5.794919547 0.772354616 0.000000000 C 5.836313033 -0.653193161 0.000000000 C 4.486468397 -1.104920876 0.000000000 C 4.151808728 -2.462094972 0.000000000 C 5.194001034 -3.376178892 0.000000000 C 6.538324473 -2.951641292 0.000000000 C 6.868664352 -1.606705567 0.000000000 H 4.012340595 2.109594763 0.000000000 H 6.630309349 1.451489921 0.000000000 H 3.119419786 -2.785730808 0.000000000 H 4.972283588 -4.434822780 0.000000000 H 7.324389392 -3.694570139 0.000000000 H 7.904990129 -1.294593877 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.88 |