Phenol | BDEO-H Kcal/mol | IP Kcal/mol | PDE Kcal/mol | PA Kcal/mol | ETE Kcal/mol | HOMO eV | ORSD | ORCSD | ORCC |
---|---|---|---|---|---|---|---|---|---|
Thymol | 78.64 | 175.03 | 214.00 | 343.75 | 44.56 | − 11.542 | 0.402 | 0.145 | − 0.567 |
Carvacrol | 78.35 | 175.97 | 212.77 | 344.28 | 43.74 | − 11.566 | 0.400 | 0.160 | − 0.547 |
Eugenol | 75.91 | 171.32 | 214.97 | 339.84 | 45.73 | − 10.043 | 0.382 | 0.140 | − 0.593 |