58 Pyridine ... Pyridine (CH-N) (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:
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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 5.413255380 -0.873546272 0.038649034 C 6.615034196 -1.466722508 0.040728874 H 6.609810344 -2.549684961 0.062618040 C 7.820970433 -0.771763950 0.016727494 H 8.757408759 -1.311299128 0.019821502 C 7.788652825 0.618540507 -0.011019216 H 8.704027762 1.193791558 -0.030200726 C 6.548972494 1.248826638 -0.013496322 H 6.469199763 2.326385216 -0.034584886 C 5.395058923 0.468817017 0.011697346 H 4.415148523 0.932479599 0.010034501 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.28 |