58 Pyridine ... Pyridine (CH-N) (1.10)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 1.1) 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 2.886738406 -0.940640964 0.042042987 C 4.088517222 -1.533817200 0.044122827 H 4.083293370 -2.616779653 0.066011993 C 5.294453459 -0.838858642 0.020121447 H 6.230891785 -1.378393820 0.023215455 C 5.262135851 0.551445815 -0.007625263 H 6.177510788 1.126696866 -0.026806773 C 4.022455520 1.181731946 -0.010102369 H 3.942682789 2.259290524 -0.031190933 C 2.868541949 0.401722325 0.015091299 H 1.888631549 0.865384907 0.013428454 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.45 |