57 Benzene ... Peptide (NH-pi) (0.95)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 0.95) 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 0.242455290 1.949411634 4.085880060 H -0.115689809 2.115142477 3.072587290 H 1.267038851 2.306121200 4.167321569 H -0.361641583 2.523047463 4.784232779 C 0.205608956 0.496248522 4.501588887 O 0.490237361 0.143887105 5.640126950 N -0.166786314 -0.369468222 3.522347795 H -0.327914214 -0.011477481 2.596279455 C -0.203579187 -1.796347451 3.740434855 H -0.125491617 -1.963254987 4.810431086 H -1.138819723 -2.214698027 3.373696743 H 0.625547290 -2.300220215 3.243097423 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.96 |