33 Pyridine ... Ethene (1.50)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 1.5) Tags: dispersion Structure:
17
N 1.381382191 -0.000233477 0.131463739 C 0.679350788 -1.140239457 0.092079660 H 1.258719604 -2.054962232 0.125883611 C -0.709722319 -1.193114069 0.006664265 H -1.214087679 -2.148561633 -0.025308510 C -1.421613574 0.000133427 -0.040816901 H -2.500696146 0.000257571 -0.109169733 C -0.709401197 1.193175380 0.006521983 H -1.213511626 2.148747839 -0.025528309 C 0.679651666 1.139956229 0.091893028 H 1.259260730 2.054510898 0.125502478 C 0.033566844 0.666506989 5.038724008 H 0.944040847 1.225992708 4.879609165 H -0.875980654 1.228911216 5.195684512 C 0.033899528 -0.666180311 5.038856247 H 0.944635219 -1.225262795 4.879845814 H -0.875388566 -1.229005082 5.195945398 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.37 |