benzene ... ammonia (1.0)MP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in modified (see orig. paper) cc-pVTZ 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 Structure:
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C -0.739281000 0.515879000 -1.207108000 C -1.426144000 0.396545000 0.000000000 C -0.739281000 0.515879000 1.207108000 C 0.634227000 0.754640000 1.207073000 C 1.321043000 0.873757000 0.000000000 C 0.634227000 0.754640000 -1.207073000 H -1.271950000 0.420632000 -2.143289000 H -2.490220000 0.205238000 0.000000000 H -1.271950000 0.420632000 2.143289000 H 1.166800000 0.847488000 2.143695000 H 2.386359000 1.059631000 0.000000000 H 1.166800000 0.847488000 -2.143695000 N 0.180393000 -2.949123000 0.000000000 H 0.759549000 -3.145948000 -0.806073000 H 0.759549000 -3.145948000 0.806073000 H 0.044417000 -1.944940000 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.35 |