No. | Mol. | Mol. | Exp. | DFT | DFTDev |
01 | C10H9NO3 |
| −10.0 | −9.3 | 0.7 |
02 | C10H10O3 |
| −94.0 | −98.9 | −4.9 |
03 | C11H8O2 |
| −55.9 | −57.6 | −1.7 |
04 | C11H |
| −168.0 | −171.1 | −3.1 |
05 | C12H |
| −48.0 | −53.8 | −5.8 |
06 | C12H8O2 |
| −15.0 | −20.6 | −5.6 |
07 | C12H10OS |
| 26.7 | 30.1 | 3.4 |
08 | C13H9N |
| 59.0 | 61.7 | 2.7 |
09 | C14H8O2 |
| −24.4 | −26.1 | −1.7 |
10 | C14H10 |
| 49.2 | 49.2 | 0.0 |
11 | C18H30 |
| −32.6 | −31.5 | 1.1 |
12 | C20H12 |
| 75.0 | 78.3 | 3.3 |
13 | C22H14 |
| 81.0 | 82.0 | 1.0 |
14 | C24H12 |
| 77.0 | 75.5 | −1.5 |