The Conceptual Density Functional Theory (CDFT) using DFT calculated at B3LYP-D3/6-311G**.
| CDFT descriptors | Neocryptomerin | Hinokiflavone | Isocryptomerin | Amentoflavone |
|---|---|---|---|---|
| E_HOMO (eV) | −6.16 | −6.14 | −6.18 | −6.02 |
| E_LUMO (eV) | −1.76 | −1.76 | −1.78 | −2.08 |
| Ionization potential (eV) | 6.16 | 6.14 | 6.18 | 6.02 |
| Electron affinity (eV) | 1.76 | 1.76 | 1.78 | 2.08 |
| Energy gap (eV) | 4.40 | 4.38 | 4.40 | 3.94 |
| Mulliken electronegativity (eV) | 3.96 | 3.95 | 3.98 | 4.05 |
| Chemical potential (eV) | −3.96 | −3.95 | −3.98 | −4.05 |
| Hardness (eV) | 6.47 | 6.46 | 6.48 | 6.43 |
| Softness (eV − 1) = 1/hardness | 0.15 | 0.15 | 0.15 | 0.16 |
| Electrophilicity index (eV) | 1.21 | 1.21 | 1.22 | 1.28 |
| Nucleophilicity index (eV) | 2.97 | 2.98 | 2.94 | 3.10 |