Table 2. Calculated Nitrile H-Bonding/non-H-Bonding Fractions, Median Electric Fields, Fraction-Weighted Electric Fields, and Associated Errors from Averaging Two (FC MD) or Four (POL MD) Trajectoriesa.
| environment/FF | H-bonding fraction (%) | non-H-bonding fraction (%)b | H-bonding median FC≡N,MD (MV/cm) | non-H-bonding median FC≡N,MD (MV/cm) | fraction-weighted FC≡N,MD (MV/cm)c |
|---|---|---|---|---|---|
| F28oCNF/FC | 51.5 ± 1.1 | 48.5 | –24.8d | –6.9 ± 0.3 | –16.1 ± 0.3 |
| F28oCNF/POL | 59.8 ± 5.4 | 40.2 | –64.9 ± 1.6 | –34.3 ± 1.8 | –52.6 ± 0.3 |
| F62oCNF/FC | 1.8 ± 1.8 | 98.2 | –16.3e | –2.7 ± 0.4 | –3.0 ± 0.2 |
| F62oCNF/POL | 0 | 100 | N/A | –15.4 ± 1.0 | –15.4 ± 1.0 |
| F92oCNF/FC | 31.6 ± 3.8 | 68.4 | –44.5 ± 0.6 | –15.4 ± 1.1 | –24.6 ± 0.2 |
| F92oCNF/POL | 74.0 ± 10.6 | 26.0 | –78.6 ± 1.9 | –33.5 ± 1.0 | –67.0 ± 5.0 |
| F96oCNF/FC | 3.7 ± 2.4 | 96.5 | –25.3 ± 1.9 | –5.8 ± 0.2 | –6.5 ± 0.3 |
| F96oCNF/POL | 22.6 ± 7.5 | 77.4 | –49.1 ± 1.5 | –19.5 ± 0.4 | –26.1 ± 1.8 |
a
An explanation for the origin of the errors is provided in Section S1.
b
Same error as for the H-bonding fraction.
c
Sum of the products of the H-bonding/non-H-bonding fractions and the H-bonding/non-H-bonding median FC≡N,MD values.
d
Error <0.1 MV/cm.
e
No error could be calculated because only one trajectory had H-bonding.