57 Benzene ... Peptide (NH-pi) (1.05)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 1.05) 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 0.248203849 1.962747761 4.395875656 H -0.109941250 2.128478604 3.382582886 H 1.272787410 2.319457327 4.477317165 H -0.355893024 2.536383590 5.094228375 C 0.211357515 0.509584649 4.811584483 O 0.495985920 0.157223232 5.950122546 N -0.161037755 -0.356132095 3.832343391 H -0.322165655 0.001858646 2.906275051 C -0.197830628 -1.783011324 4.050430451 H -0.119743058 -1.949918860 5.120426682 H -1.133071164 -2.201361900 3.683692339 H 0.631295849 -2.286884088 3.553093019 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.14 |