indole ... benzene (T-shape) (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, S22, S26, S22x5, T-shape Structure:
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C 2.511900000 1.625015000 0.000000000 C 2.713009000 0.957854000 -1.208292000 C 3.117782000 -0.376744000 -1.208365000 C 3.321385000 -1.043731000 0.000000000 C 3.117782000 -0.376744000 1.208365000 C 2.713009000 0.957854000 1.208292000 H 2.202404000 2.661136000 0.000000000 H 2.551176000 1.473691000 -2.144590000 H 3.270300000 -0.895141000 -2.144838000 H 3.636814000 -2.078152000 0.000000000 H 3.270300000 -0.895141000 2.144838000 H 2.551176000 1.473691000 2.144590000 H 0.806524000 -0.435887000 0.000000000 N -0.144241000 -0.768693000 0.000000000 C -0.516112000 -2.089322000 0.000000000 C -1.889876000 -2.181449000 0.000000000 C -2.393232000 -0.847083000 0.000000000 C -1.264065000 0.019589000 0.000000000 C -1.389600000 1.411767000 0.000000000 C -2.672650000 1.936645000 0.000000000 C -3.805451000 1.097479000 0.000000000 C -3.679817000 -0.281721000 0.000000000 H 0.231002000 -2.865317000 0.000000000 H -2.458576000 -3.095605000 0.000000000 H -0.518873000 2.053952000 0.000000000 H -2.807757000 3.009786000 0.000000000 H -4.790599000 1.543937000 0.000000000 H -4.558019000 -0.914292000 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.74 |