QSPR model | 3d EEM | 3d EEM WO | 5d EEM | 3d QM | 5d QM | |
---|---|---|---|---|---|---|
Average R2 | 0.876 | 0.911 | 0.913 | 0.929 | 0.951 | |
Interval of R2 | R2 > 0.9 | 11% | 83% | 94% | 78% | 83% |
0.9 ≥ R2 > 0.85 | 83% | 17% | 6% | 6% | 17% | |
0.85 ≥ R2 > 0.8 | 6% | 0% | 0% | 17% | 0% | |
QSPR model | EEM based models | QM based models | ||||
Average R2 | 0.900 | 0.940 | ||||
Interval of R2 | R2 > 0.9 | 63% | 81% | |||
0.9 ≥ R2 > 0.85 | 35% | 13% | ||||
0.85 ≥ R2 > 0.8 | 2% | 6% |