| Compound | State | Method | Type charge |
|
Eugenol |
Transition | AM1 | C1 0.065, C2 0.058, C3 −0.148, C4 −0.078, C5 −0.103, C6 −0.165, O7 −0.208, O8 −0.166, C9 0.047, C10 −0.019, C11 −0.134, C12 −0.168. | PM3 | C1 0.063, C2 0.063, C3 −0.164, C4 −0.072, C5 −0.095, C6 −0.169, O7 −0.208, O8 −0.166, C9 0.047, C10 −0.017, C11 −0.143, C12 −0.170. | Intermediate | AM1 | C1 0.054, C2 0.058, C3 −0.170, C4 −0.067, C5 −0.124, C6 −0.185, O7 −0.230, O8 −0.187, C9 0.079, C10 −0.096, C11 −0.156, C12 −0.224. | PM3 | C1 0.065, C2 0.058, C3 −0.147, C4 −0.078, C5 −0.095, C6 −0.169, O7 −0.208, O8 −0.166, C9 0.047, C10 −0.019, C11 −0.134, C12 −0.168. |
|
Eugenyl acetate |
Transition | AM1 | C1 0.057, C2 0.079, C3 −0.197, C4 −0.043, C5 −0.136, C6 −0.168, O7 −0.190, C8 0.306, O9 −0.291, C10 −0.253, O11 −0.178, C12 −0.081, C13 −0.098, C14 −0.157, C15 −0.226. | PM3 | C1 0.042, C2 0.081, C3 −0.174, C4 −0.054, C5 −0.113, C6 −0.161, O7 −0.156, C8 0.351, O9 −0.327, C10 −0.139, O11 −0.160, C12 0.046, C13 −0.020, C14 −0.145, C15 −0.166. |
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