57 Benzene ... Peptide (NH-pi) (1.25)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.25) Tags: mixed Structure:
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C 0.408779894 1.051025017 0.375536055 H 1.011938752 1.948545699 0.368077879 C 1.019167880 -0.199769627 0.289053431 H 2.095571302 -0.271833326 0.217190985 C 0.241722635 -1.356882700 0.296689948 H 0.715216333 -2.326588694 0.228072177 C -1.146179707 -1.264257568 0.393901978 H -1.749181865 -2.161926634 0.399409796 C -1.757277805 -0.013960230 0.482951731 H -2.833513775 0.058243677 0.559039176 C -0.979686023 1.144206527 0.472283704 H -1.454051418 2.114000878 0.537135888 C 0.259204432 1.988268103 4.989090864 H -0.098940667 2.153998946 3.975798094 H 1.283787993 2.344977669 5.070532373 H -0.344892441 2.561903932 5.687443583 C 0.222358098 0.535104991 5.404799691 O 0.506986503 0.182743574 6.543337754 N -0.150037172 -0.330611753 4.425558599 H -0.311165072 0.027378988 3.499490259 C -0.186830045 -1.757490982 4.643645659 H -0.108742475 -1.924398518 5.713641890 H -1.122070581 -2.175841558 4.276907547 H 0.642296432 -2.261363746 4.146308227 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.41 |