Table 3 Statistical analysis of the isotropic (αiso) and anisotropic (αaniso) polarizabilities in the QM7b and AlphaML showcase databases computed at the CCSD/daDZ, B3LYP/daDZ, SCAN0/daDZ, and B3LYP/daTZ levels.
From: Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases
α | Level | 〈α〉 | σ | α min | α max |
|---|---|---|---|---|---|
QM7b Database | |||||
α iso | CCSD/daDZ | 74.07 | 8.47 | 16.80 | 106.50 |
B3LYP/daDZ | 75.97 | 9.14 | 17.32 | 117.29 | |
SCAN0/daDZ | 74.27 | 9.06 | 16.94 | 116.64 | |
B3LYP/daTZ | 75.90 | 9.14 | 17.30 | 117.27 | |
α aniso | CCSD/daDZ | 29.09 | 16.18 | 2.16E-4 | 147.49 |
B3LYP/daDZ | 32.08 | 18.93 | 4.13E-4 | 181.51 | |
SCAN0/daDZ | 31.51 | 18.58 | 3.83E-3 | 177.21 | |
B3LYP/daTZ | 32.08 | 18.94 | 2.74E-4 | 181.74 | |
AlphaML Showcase Database | |||||
α iso | CCSD/daDZ | 99.59 | 20.87 | 43.94 | 156.44 |
B3LYP/daDZ | 101.56 | 22.14 | 44.33 | 156.38 | |
SCAN0/daDZ | 99.37 | 21.97 | 42.75 | 153.08 | |
B3LYP/daTZ | 101.42 | 22.14 | 44.25 | 156.24 | |
α aniso | CCSD/daDZ | 35.66 | 32.52 | 6.93 | 171.44 |
B3LYP/daDZ | 39.19 | 40.07 | 7.52 | 229.32 | |
SCAN0/daDZ | 38.35 | 39.91 | 7.36 | 231.07 | |
B3LYP/daTZ | 39.18 | 40.11 | 7.56 | 229.66 | |
