TABLE 3.
Proton affinity error analysis for each model broken down by bond type and fitting method. Raw indicates no correction has been made. BEC and LRM are bond energy correction and linear regression model, respectively (see text for details). Error metrics given are mean unsigned error (MUE) and mean signed error (MSE) with their standard deviations in parentheses, and sum of the squares of the deviations(S).
| Model |
CBS |
G3B3 |
G3MP2 |
PBE0 |
B1B95 |
B3LYP |
QCRNA |
|
|---|---|---|---|---|---|---|---|---|
| Raw O-H | MUE | 0.9 (0.7) | 1.1 (0.8) | 1.2 (0.8) | 1.0 (0.9) | 1.0 (0.9) | 1.7 (0.9) | 1.7 (1.0) |
| MSE | −0.1 (1.2) | 0.5 (1.3) | 0.7 (1.2) | 0.1 (1.4) | 0.4 (1.3) | −1.6 (1.2) | −1.6 (1.2) | |
| S | 24.381 | 31.889 | 34.482 | 33.285 | 31.089 | 67.804 | 68.687 | |
| BEC O-H | MUE | 0.9 (0.7) | 1.0 (0.7) | 1.0 (0.7) | 1.1 (0.9) | 1.0 (0.8) | 0.8 (0.8) | 0.8 (0.8) |
| MSE | −0.0 (1.2) | −0.0 (1.3) | −0.0 (1.2) | 0.0 (1.4) | 0.0 (1.3) | 0.0 (1.2) | 0.0 (1.2) | |
| S | 24.274 | 27.729 | 25.808 | 33.196 | 27.920 | 23.501 | 23.501 | |
| LRM O-H | MUE | 0.6 (0.6) | 0.7 (0.6) | 0.8 (0.5) | 0.9 (0.8) | 0.8 (0.7) | 0.8 (0.8) | 0.9 (0.8) |
| MSE | −0.0 (0.8) | 0.0 (0.9) | −0.0 (1.0) | −0.0 (1.3) | 0.0 (1.1) | 0.0 (1.1) | 0.0 (1.2) | |
| S | 11.656 | 14.891 | 15.529 | 26.839 | 20.982 | 21.951 | 23.206 | |
| Raw S-H | MUE | 0.7 (0.3) | 0.2 (0.2) | 0.3 (0.1) | 0.7 (0.4) | 1.3 (0.5) | 0.3 (0.2) | 0.3 (0.2) |
| MSE | −0.7 (0.3) | −0.2 (0.3) | 0.1 (0.3) | 0.7 (0.4) | 1.3 (0.5) | 0.0 (0.4) | −0.0 (0.4) | |
| S | 3.074 | 0.447 | 0.435 | 3.357 | 8.983 | 0.736 | 0.746 | |
| BEC S-H | MUE | 0.3 (0.1) | 0.2 (0.1) | 0.2 (0.1) | 0.3 (0.2) | 0.3 (0.3) | 0.3 (0.2) | 0.3 (0.2) |
| MSE | −0.0 (0.3) | −0.0 (0.3) | −0.0 (0.3) | 0.0 (0.4) | 0.0 (0.5) | −0.0 (0.4) | 0.0 (0.4) | |
| S | 0.388 | 0.317 | 0.332 | 0.626 | 0.812 | 0.734 | 0.745 | |
| LRM S-H | MUE | 0.3 (0.1) | 0.2 (0.1) | 0.2 (0.1) | 0.3 (0.3) | 0.3 (0.3) | 0.3 (0.2) | 0.3 (0.2) |
| MSE | 0.0 (0.3) | 0.0 (0.3) | −0.0 (0.3) | 0.0 (0.4) | −0.0 (0.4) | −0.0 (0.4) | −0.0 (0.4) | |
| S | 0.386 | 0.316 | 0.331 | 0.608 | 0.685 | 0.709 | 0.722 | |
| Raw N-H | MUE | 0.3 (0.4) | 0.6 (0.5) | 0.5 (0.5) | 1.4 (0.9) | 1.2 (1.0) | 0.9 (1.0) | 0.9 (1.0) |
| MSE | 0.1 (0.5) | 0.6 (0.5) | 0.4 (0.5) | 1.4 (0.9) | 1.2 (1.0) | 0.5 (1.2) | 0.5 (1.2) | |
| S | 2.280 | 6.047 | 4.266 | 27.750 | 22.455 | 16.292 | 16.149 | |
| BEC N-H | MUE | 0.3 (0.4) | 0.3 (0.4) | 0.3 (0.4) | 0.7 (0.6) | 0.7 (0.6) | 1.0 (0.7) | 1.0 (0.7) |
| MSE | 0.0 (0.5) | 0.0 (0.5) | 0.0 (0.5) | −0.0 (0.9) | 0.0 (1.0) | −0.0 (1.2) | 0.0 (1.2) | |
| S | 2.249 | 2.491 | 2.439 | 7.869 | 8.989 | 13.840 | 13.888 | |
| LRM N-H | MUE | 0.3 (0.3) | 0.3 (0.3) | 0.3 (0.3) | 0.6 (0.4) | 0.6 (0.4) | 0.6 (0.3) | 0.6 (0.3) |
| MSE | 0.0 (0.5) | −0.0 (0.5) | 0.0 (0.5) | −0.0 (0.7) | −0.0 (0.7) | −0.0 (0.7) | −0.0 (0.7) | |
| S | 2.095 | 2.000 | 1.876 | 4.655 | 4.687 | 4.191 | 4.374 | |