51 Ethyne ... Ethyne (TS) (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: mixed Structure:
8
C -0.601729956 -0.028570118 0.384934916 H -1.663735430 -0.028526566 0.379014311 C 0.610109174 -0.028663644 0.388163788 H 1.672135444 -0.028793082 0.387967520 C -0.011700279 0.151014213 5.576040983 H -0.008305899 0.117279161 4.512744101 C -0.015636702 0.189304236 6.787506366 H -0.018902934 0.222680117 7.848417784 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.46 |