57 Benzene ... Peptide (NH-pi) (1.50)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 1.5) 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 0.272431419 2.018953495 5.702366622 H -0.085713680 2.184684338 4.689073852 H 1.297014980 2.375663061 5.783808131 H -0.331665454 2.592589324 6.400719341 C 0.235585085 0.565790383 6.118075449 O 0.520213490 0.213428966 7.256613512 N -0.136810185 -0.299926361 5.138834357 H -0.297938085 0.058064380 4.212766017 C -0.173603058 -1.726805590 5.356921417 H -0.095515488 -1.893713126 6.426917648 H -1.108843594 -2.145156166 4.990183305 H 0.655523419 -2.230678354 4.859583985 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -1.8 |