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Bond orders, relaxed force constants, BDEs and heterolytic bond dissociation energies of the C2-C3/O-H bonds in the structures of selected molecules.
| Selected molecules |
 |
 |
||
|---|---|---|---|---|
| Bonds | C2-C3 | O-H | C2-C3 | O-H |
| bond order of C2-C3/O-H bond | 1.039 | 0.833 | 0.965 | 0.807 |
| relaxed force constant of C2-C3/O-H bond(mdyn/Å) | 4.115 | 7.813 | 2.915 | 7.692 |
| BDE(kJ/mol) | 363.32 | – | 269.58 | – |
| heterolytic bond dissociation energy(kJ/mol) | 1173.24 | 1437.5 | 216.08 | 748.33 |
