Indole benzene T-shape complexMP2/CBS extrapolation: cc-pVTZ to cc-pVQZ, CCSD(T) correction in cc-pVDZ basis setFrom Dataset: S22 – benchmark noncovalent complexes Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993 Optimization level: MP2/cc-pVTZ Tags: Complex,S22, S26 Structure:
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C 2.5118997 1.6250148 0.0000000 C 2.7130094 0.9578537 -1.2082918 C 3.1177821 -0.3767436 -1.2083647 C 3.3213848 -1.0437307 0.0000000 C 3.1177821 -0.3767436 1.2083647 C 2.7130094 0.9578537 1.2082918 H 2.2024038 2.6611358 0.0000000 H 2.5511760 1.4736908 -2.1445900 H 3.2702999 -0.8951406 -2.1448379 H 3.6368139 -2.0781521 0.0000000 H 3.2702999 -0.8951406 2.1448379 H 2.5511760 1.4736908 2.1445900 H 0.8065245 -0.4358866 0.0000000 N -0.1442408 -0.7686927 0.0000000 C -0.5161122 -2.0893220 0.0000000 C -1.8898755 -2.1814495 0.0000000 C -2.3932317 -0.8470830 0.0000000 C -1.2640653 0.0195887 0.0000000 C -1.3896004 1.4117668 0.0000000 C -2.6726501 1.9366450 0.0000000 C -3.8054511 1.0974790 0.0000000 C -3.6798167 -0.2817209 0.0000000 H 0.2310024 -2.8653173 0.0000000 H -2.4585759 -3.0956052 0.0000000 H -0.5188733 2.0539520 0.0000000 H -2.8077570 3.0097859 0.0000000 H -4.7905991 1.5439372 0.0000000 H -4.5580187 -0.9142916 0.0000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS | yes | -7.03 | |
| CCSD(T)/CBS | yes | -5.73 |