57 Benzene ... Peptide (NH-pi) (0.90)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 0.9) 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 0.239484292 1.942519193 3.925666662 H -0.118660807 2.108250036 2.912373892 H 1.264067853 2.299228759 4.007108171 H -0.364612581 2.516155022 4.624019381 C 0.202637958 0.489356081 4.341375489 O 0.487266363 0.136994664 5.479913552 N -0.169757312 -0.376360663 3.362134397 H -0.330885212 -0.018369922 2.436066057 C -0.206550185 -1.803239892 3.580221457 H -0.128462615 -1.970147428 4.650217688 H -1.141790721 -2.221590468 3.213483345 H 0.622576292 -2.307112656 3.082884025 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.75 |