58 Pyridine ... Pyridine (CH-N) (0.95)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 0.95) 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 2.342341708 -0.955098072 0.042774293 C 3.544120524 -1.548274308 0.044854133 H 3.538896672 -2.631236761 0.066743299 C 4.750056761 -0.853315750 0.020852753 H 5.686495087 -1.392850928 0.023946761 C 4.717739153 0.536988707 -0.006893957 H 5.633114090 1.112239758 -0.026075467 C 3.478058822 1.167274838 -0.009371063 H 3.398286091 2.244833416 -0.030459627 C 2.324145251 0.387265217 0.015822605 H 1.344234851 0.850927799 0.014159760 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.82 |