58 Pyridine ... Pyridine (CH-N) (0.90)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 0.9) 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 2.204687359 -0.958753648 0.042959208 C 3.406466175 -1.551929884 0.045039048 H 3.401242323 -2.634892337 0.066928214 C 4.612402412 -0.856971326 0.021037668 H 5.548840738 -1.396506504 0.024131676 C 4.580084804 0.533333131 -0.006709042 H 5.495459741 1.108584182 -0.025890552 C 3.340404473 1.163619262 -0.009186148 H 3.260631742 2.241177840 -0.030274712 C 2.186490902 0.383609641 0.016007520 H 1.206580502 0.847272223 0.014344675 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.8 |