Table 2.
Compound | Na | Gnp | ΔGp | ΔGQM | ΔGtotal | Exptl74 | Error |
---|---|---|---|---|---|---|---|
Ethanol | 9 | 0.74 | −6.33 | 0.61 | −4.98 | −5.01 | 0.03 |
Propionamide | 12 | 1.02 | −12.19 | 2.14 | −9.03 | −9.41 | 0.38 |
H2O | 3 | 0.39 | −7.55 | 0.86 | −6.31 | −6.30 | −0.01 |
Phenol | 13 | 1.21 | −7.88 | 1.01 | −5.66 | −6.60 | 0.94 |
Methanethiol | 6 | 0.7 | −4.29 | 0.50 | −3.08 | −1.24 | −1.84 |
Propionic acid | 11 | 1.02 | −7.73 | 0.87 | −5.84 | −6.47 | 0.63 |
Acetamide | 9 | 0.82 | −14.23 | 2.65 | −10.76 | −9.71 | −1.05 |
Acetonitrile | 10 | 0.87 | −8.23 | 1.36 | −5.99 | −3.9 | −2.09 |
Ethanethiol | 9 | 0.87 | −4.53 | 0.47 | −3.19 | −1.3 | −1.89 |
Aniline | 14 | 1.23 | −9.34 | 1.15 | −6.97 | −5.49 | −1.48 |
Methanol | 6 | 0.57 | −6.18 | 0.63 | −4.98 | −5.11 | 0.13 |
Acetic acid | 8 | 0.83 | −8.67 | 1.03 | −6.81 | −6.7 | −0.11 |
1-methylcytosine | 16 | 1.32 | −23.9 | 5.96 | −16.62 | −18.4 | 1.78 |
Pyridine | 11 | 0.98 | −7.61 | 1.49 | −5.14 | −4.7 | −0.44 |
9-methyladenine | 18 | 1.45 | −18.5 | 3.17 | −13.88 | −13.6 | −0.28 |
1-methyluracil | 15 | 1.28 | −15.35 | 2.78 | −11.29 | −14.0 | 2.72 |
NH3 | 4 | 0.46 | −5.12 | 0.87 | −3.79 | −4.29 | 0.50 |
4-cresol | 16 | 1.35 | −7.94 | 1.00 | −5.58 | −6.13 | 0.55 |
4-Methylimidazole | 12 | 1.04 | −15.88 | 3.84 | −11.00 | −10.25 | −0.76 |
Methylethyl sulfide | 12 | 1.03 | −4.83 | 0.55 | −3.25 | −1.49 | −1.76 |
n-Butylamine | 16 | 1.08 | −7.19 | 0.81 | −5.29 | −4.29 | −1.00 |
3-Methylindole | 19 | 1.42 | −10.40 | 1.66 | −7.32 | −5.91 | −1.41 |
Methylamine | 7 | 0.54 | −7.70 | 1.07 | −6.09 | −4.5 | −1.59 |
Benzene | 12 | 1.20 | −4.69 | 0.51 | −2.98 | −0.9 | −2.08 |
RMS error | 1.31 | ||||||
Average error | 1.06 |