Table 4.
Ref. | Cluster | ΔE
|
ΔΔE
|
rms
|
||||
---|---|---|---|---|---|---|---|---|
mDC | DFTB2 | mDC | DFTB2 | mDC | DFTB2 | |||
MP2 | (H2O)4 | mse | 3.38 | 11.57 | −1.65 | −2.90 | ··· | ··· |
mue | 3.38 | 11.57 | 1.69 | 2.90 | 0.28 | 0.66 | ||
max | 4.78 | 13.89 | −4.08 | −5.15 | 0.48 | 2.03 | ||
(H2O)5 | mse | 5.73 | 16.86 | −0.78 | −2.38 | ··· | ··· | |
mue | 5.73 | 16.86 | 0.80 | 2.38 | 0.37 | 0.61 | ||
max | 6.47 | 18.90 | −2.69 | −4.73 | 1.08 | 1.23 | ||
(H2O)6 | mse | 7.57 | 21.88 | −0.08 | −0.74 | ··· | ··· | |
mue | 7.57 | 21.88 | 0.36 | 1.15 | 0.40 | 0.73 | ||
max | 8.26 | 23.78 | −0.81 | −7.24 | 1.35 | 2.88 | ||
MP2+CP | (H2O)4 | mse | −2.91 | 5.28 | −0.49 | −1.74 | ··· | ··· |
mue | 2.91 | 5.28 | 0.69 | 1.74 | ··· | ··· | ||
max | −4.87 | 6.67 | −2.35 | −3.42 | ··· | ··· | ||
(H2O)5 | mse | −3.34 | 7.79 | 0.11 | −1.49 | ··· | ··· | |
mue | 3.34 | 7.79 | 0.54 | 1.49 | ··· | ··· | ||
max | −4.72 | 9.07 | −1.28 | −3.32 | ··· | ··· | ||
(H2O)6 | mse | −4.09 | 10.22 | 0.55 | −0.11 | ··· | ··· | |
mue | 4.09 | 10.22 | 0.55 | 0.92 | ··· | ··· | ||
max | −4.61 | 11.78 | 1.65 | −4.86 | ··· | ··· | ||
〈MP2〉 | (H2O)4 | mse | 0.23 | 8.42 | −1.07 | −2.32 | ··· | ··· |
mue | 1.09 | 8.42 | 1.13 | 2.32 | ··· | ··· | ||
max | −2.13 | 10.28 | −3.22 | −4.28 | ··· | ··· | ||
(H2O)5 | mse | 1.19 | 12.33 | −0.33 | −1.93 | ··· | ··· | |
mue | 1.34 | 12.33 | 0.52 | 1.93 | ··· | ··· | ||
max | 1.90 | 13.99 | −1.98 | −4.02 | ··· | ··· | ||
(H2O)6 | mse | 1.74 | 16.05 | 0.24 | −0.43 | ··· | ··· | |
mue | 1.74 | 16.05 | 0.33 | 1.01 | ··· | ··· | ||
max | 2.54 | 17.78 | 1.02 | −6.05 | ··· | ··· |