Table 2 Properties calculated for hydrated models with and without the use of partial charges.

From: Exploring the promise and limitations of point-charge-free potentials for hydrocarbon modeling

Molecule

HFE (kJ/mol)

ΔΗhyd (kJ/mol)

D (10−5 cm2/s)

No charge

Partial charge

No charge

Partial charge

No charge

Partial charge

Methane

7.43 ± 2

7.76 ± 6

-15.0 ± 5

-13.2 ± 6

1.70 ± 5

1.81 ± 4

Ethane

9.00 ± 4

9.1 ± 2

-20.8 ± 8

-19.2 ± 8

1.31 ± 4

1.31 ± 3

Cyclopentane

10.84 ± 7

10.74 ± 7

-26.7 ± 5

-25.8 ± 3

0.75 ± 2

0.77 ± 2

Cyclohexene

8.81 ± 8

3.40 ± 9

-31.6 ± 10

-32.4 ± 7

0.94 ± 2

1.00 ± 2

  1. The error in the last digit is reported. The errors for ΔΗhyd and HFE were calculated by splitting the trajectories into fourths and computing the standard error of the mean. The error in diffusion is the standard error of the mean over 10 independent trajectories.
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