58 Pyridine ... Pyridine (CH-N) (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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N -0.941211241 0.790041357 0.011718907 C -0.922755241 -0.552378143 0.035378753 H 0.057240512 -1.015588001 0.051354911 C -2.076519070 -1.333018128 0.039290353 H -1.996528949 -2.410585726 0.058877202 C -3.316312937 -0.703339547 0.017599046 H -4.231574887 -1.279084289 0.019793768 C -3.348895280 0.687018806 -0.007085956 H -4.285444142 1.226104547 -0.024658994 C -2.143103821 1.382633563 -0.008890049 H -2.138099744 2.465652585 -0.027782973 N 4.081630252 -0.908909176 0.040437849 C 5.283409068 -1.502085412 0.042517689 H 5.278185216 -2.585047865 0.064406855 C 6.489345305 -0.807126854 0.018516309 H 7.425783631 -1.346662032 0.021610317 C 6.457027697 0.583177603 -0.009230401 H 7.372402634 1.158428654 -0.028411911 C 5.217347366 1.213463734 -0.011707507 H 5.137574635 2.291022312 -0.032796071 C 4.063433795 0.433454113 0.013486161 H 3.083523395 0.897116695 0.011823316 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.01 |