57 Benzene ... Peptide (NH-pi) (1.00)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 1.0) 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 0.245355441 1.956139718 4.242273022 H -0.112789658 2.121870561 3.228980252 H 1.269939002 2.312849284 4.323714531 H -0.358741432 2.529775547 4.940625741 C 0.208509107 0.502976606 4.657981849 O 0.493137512 0.150615189 5.796519912 N -0.163886163 -0.362740138 3.678740757 H -0.325014063 -0.004749397 2.752672417 C -0.200679036 -1.789619367 3.896827817 H -0.122591466 -1.956526903 4.966824048 H -1.135919572 -2.207969943 3.530089705 H 0.628447441 -2.293492131 3.399490385 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.28 |