58 Pyridine ... Pyridine (CH-N) (1.00)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 1.0) 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 2.535982915 -0.949955697 0.042514168 C 3.737761731 -1.543131933 0.044594008 H 3.732537879 -2.626094386 0.066483174 C 4.943697968 -0.848173375 0.020592628 H 5.880136294 -1.387708553 0.023686636 C 4.911380360 0.542131082 -0.007154082 H 5.826755297 1.117382133 -0.026335592 C 3.671700029 1.172417213 -0.009631188 H 3.591927298 2.249975791 -0.030719752 C 2.517786458 0.392407592 0.015562480 H 1.537876058 0.856070174 0.013899635 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.15 |