57 Benzene ... Peptide (NH-pi) (2.00)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 2.0) Tags: mixed Structure:
24
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 0.298063226 2.078416927 7.084582134 H -0.060081873 2.244147770 6.071289364 H 1.322646787 2.435126493 7.166023643 H -0.306033647 2.652052756 7.782934853 C 0.261216892 0.625253815 7.500290961 O 0.545845297 0.272892398 8.638829024 N -0.111178378 -0.240462929 6.521049869 H -0.272306278 0.117527812 5.594981529 C -0.147971251 -1.667342158 6.739136929 H -0.069883681 -1.834249694 7.809133160 H -1.083211787 -2.085692734 6.372398817 H 0.681155226 -2.171214922 6.241799497 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.62 |