Table 1. Comparison of ΔGhyd Results (in kJ mol–1) for the 45 Species Studied in Comparison with Experimental Valuesa.
| charge method | basis | water model | RMSD | AAD | AD | ρs |
|---|---|---|---|---|---|---|
| MBIS | cc-pVTZ | TIP3P | 6.2(4.6,7.7) | 4.5(3.3,5.8) | 2.1(0.3,3.9) | 0.78(0.56,0.92) |
| MBIS | aug-cc-pVTZ | TIP3P | 6.4(4.7,8.1) | 4.5(3.3,5.9) | –0.8(−2.8,1.1) | 0.77(0.55,0.92) |
| MBIS | cc-pVTZ | SPC/E | 6.3(4.8,7.8) | 4.8(3.6,6.1) | 2.9(1.2,4.6) | 0.81(0.62,0.94) |
| MBIS | aug-cc-pVTZ | SPC/E | 6.5(4.6,8.2) | 4.5(3.2,6.0) | –0.5(−2.5,1.4) | 0.82(0.61,0.94) |
| MBIS | cc-pVTZ | OPC3 | 6.2(4.7,7.6) | 4.7(3.5,5.9) | 2.7(1.1,4.4) | 0.81(0.61,0.93) |
| MBIS | aug-cc-pVTZ | OPC3 | 6.3(4.5,8.0) | 4.4(3.1,5.8) | –0.0(−2.0,1.9) | 0.81(0.62,0.93) |
| RESP | cc-pVTZ | TIP3P | 7.5(5.1,9.6) | 5.3(3.9,7.0) | 4.2(2.3,6.1) | 0.63(0.33,0.83) |
| RESP | aug-cc-pVTZ | TIP3P | 7.4(5.5,9.2) | 5.5(4.2,7.1) | 2.4(0.3,4.6) | 0.63(0.34,0.82) |
| OTFP | ||||||
| MBIS | cc-pVTZ | SPC/E | 6.5(4.5,8.3) | 4.6(3.3,6.1) | –0.3(−2.3,1.7) | 0.84(0.67,0.94) |
| AM1-BCC | ||||||
| this work | TIP3P | 7.6(6.1,9.1) | 6.3(5.0,7.6) | 3.0(0.9,5.2) | 0.81(0.63,0.91) | |
| FreeSolv10 | TIP3P | 7.3(5.7,9.0) | 5.9(4.6,7.2) | 2.2(0.1,4.3) | 0.94(0.88,0.97) | |
| Riquelme36 (MBIS) | BLYP/def2-TZVP | SPCE | 9.9(7.8,12.0) | 7.7(5.9,9.6) | 2.7(−0.3,5.6) | 0.74(0.51,0.87) |
a
All results use the MP2 theory to calculate the electron densities. On-the-fly-polarization (OTFP) is our previous method. RMSD is the root mean square deviation, AAD is the average absolute deviation (prediction – experiment), AD is the average deviation, and the Spearman rank correlation coefficient (ρs)70 is a statistical measure comparing simulation and experimental results ΔGhyd values.70 The confidence intervals (CI) are described in the text.