58 Pyridine ... Pyridine (CH-N) (1.05)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 1.05) 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 2.716245848 -0.945168598 0.042272015 C 3.918024664 -1.538344834 0.044351855 H 3.912800812 -2.621307287 0.066241021 C 5.123960901 -0.843386276 0.020350475 H 6.060399227 -1.382921454 0.023444483 C 5.091643293 0.546918181 -0.007396235 H 6.007018230 1.122169232 -0.026577745 C 3.851962962 1.177204312 -0.009873341 H 3.772190231 2.254762890 -0.030961905 C 2.698049391 0.397194691 0.015320327 H 1.718138991 0.860857273 0.013657482 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.89 |