57 Benzene ... Peptide (NH-pi) (1.10)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 1.1) 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 0.251004998 1.969246171 4.546929878 H -0.107140101 2.134977014 3.533637108 H 1.275588559 2.325955737 4.628371387 H -0.353091875 2.542882000 5.245282597 C 0.214158664 0.516083059 4.962638705 O 0.498787069 0.163721642 6.101176768 N -0.158236606 -0.349633685 3.983397613 H -0.319364506 0.008357056 3.057329273 C -0.195029479 -1.776512914 4.201484673 H -0.116941909 -1.943420450 5.271480904 H -1.130270015 -2.194863490 3.834746561 H 0.634096998 -2.280385678 3.704147241 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.78 |