Table 1. Meaning and Unit of Symbols in Descriptors for Binary Compound AmBn.
| symbol | meaning for binary compound AmBn | rangea | unit |
|---|---|---|---|
| AHL, BHL | highest occupied Kohn–Sham level of A or B | –11.29 to −2.22 | eV |
| AEN, BEN | electronegativity of A or B | 2.29–11.84 | eV |
| AEA | electron affinity of A | –2.751 to 1.081 | eV |
| BEA | electron affinity of B | –4.27 to −0.11 | eV |
| ALL | lowest unoccupied Kohn–Sham level of A | –2.13 to 3.06 | eV |
| mA, nB | m and n of AmBn | 1–5 | |
| NB | atomic number of B | 3–53 |
a
The feature’s range based on the experimental sample.