65 Pyridine ... Ethyne (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 -0.083032490 0.000714589 1.055199987 C -0.202853764 -1.141725850 0.364933690 H -0.098485626 -2.055097952 0.937432624 C -0.446781438 -1.191763671 -1.004512261 H -0.533649208 -2.145855109 -1.504171553 C -0.574682087 0.003439534 -1.704309480 H -0.763683910 0.004480103 -2.768726700 C -0.453456753 1.197242545 -1.000916473 H -0.545630798 2.152272643 -1.497795085 C -0.209311108 1.144507590 0.368367296 H -0.110167072 2.056697259 0.943573961 C 0.458732072 -0.005754511 5.446412113 H 0.574142116 -0.005180319 6.501425935 C 0.326662309 -0.006304246 4.240164813 H 0.208514193 -0.006041818 3.175659339 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.91 |