51 Ethyne ... Ethyne (TS) (1.05)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 1.05) 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 -0.007853320 0.106097586 4.305720361 H -0.004458940 0.072362534 3.242423479 C -0.011789743 0.144387609 5.517185744 H -0.015055975 0.177763490 6.578097162 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.46 |