58 Pyridine ... Pyridine (CH-N) (1.25)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 1.25) 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 3.360699569 -0.928054356 0.041406299 C 4.562478385 -1.521230592 0.043486139 H 4.557254533 -2.604193045 0.065375305 C 5.768414622 -0.826272034 0.019484759 H 6.704852948 -1.365807212 0.022578767 C 5.736097014 0.564032423 -0.008261951 H 6.651471951 1.139283474 -0.027443461 C 4.496416683 1.194318554 -0.010739057 H 4.416643952 2.271877132 -0.031827621 C 3.342503112 0.414308933 0.014454611 H 2.362592712 0.877971515 0.012791766 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.18 |