33 Pyridine ... Ethene (1.25)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 1.25) 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 0.026363429 0.666472089 4.238298614 H 0.936837432 1.225957808 4.079183771 H -0.883184069 1.228876316 4.395259118 C 0.026696113 -0.666215211 4.238430853 H 0.937431804 -1.225297695 4.079420420 H -0.882591981 -1.229039982 4.395520004 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.03 |