Table 10. Comparison of the Electrostatic Potential As Computed on a 3D Grid, for Different Sets of Point Chargesa.
| method | MAD all | MAD I-Qeq-valid | MAD MEPO-Qeq-valid |
|---|---|---|---|
| (1) EQeq/ox/exp | 10.69 (2123) | 10.73 (1941) | 9.61 (726) |
| (2) FC-Qeq/exp+def2 | 9.83 (2080) | 9.62 (1923) | 8.05 (723) |
| (3) I-Qeq/exp+def2 | 6.07 (1976) | 6.07 (1976) | 5.14 (709) |
| (4) PQeq/GMP | 8.65 (2148) | 7.71 (1974) | 7.02 (727) |
| (5) PQeq/exp | 11.90 (2082) | 11.22 (1970) | 11.19 (727) |
| (6) MEPO-Qeq | 6.13 (727) | 6.09 (709) | 6.13 (727) |
| (7) AVG-Q | 27.96 (2160) | 28.22 (1976) | 26.59 (727) |
| (8) NO-Q | 10.88 (2160) | 10.40 (1976) | 8.52 (727) |
a
Three subsets with all, MEPO-Qeq-valid, and I-Qeq-valid structures are considered. For every structure, the mean absolute deviation (MAD) with respect to the DDEC electrostatic potential is computed over the gridpoints of the pore volume, and the average MAD from all the calculations is reported in meV. The number of porous structures considered for each averaging is showed in brackets: non-porous structures were excluded.