Table 4 Properties calculated for hydrocarbon models fitted without using partial charges.

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

Molecule

Basis set

Density (kg/m3)

ΔΗvap (kJ/mol)

D (10−5 cm2/s)

Methane

def2-TZVPD

379.35 ± 4 (422.6)59

6.183 ± 5 (8.19)59

8.31 ± 2 (5.12)69

Methane

def2-QZVPD

389.0 ± 1 (422.6)59

6.366 ± 9 (8.19)59

7.74 ± 4 (5.12)69

Methane

aug-cc-pVQZ

409.73 ± 9 (422.6)59

6.94 ± 1 (8.19)59

6.62 ± 3 (5.12)69

Ethane

def2-TZVPD

540.5 ± 1 (544.1)59

13.17 ± 2 (14.69)59

4.99 ± 2 (4.27)70

Cyclopentane

def2-TZVP

776.6 ± 3 (745.7)59

28.68 ± 3 (28.52)59

3.3 ± 1 (3.152)71

Cyclohexene

def2-TZVP

837.9 ± 1 (811)59

32.85 ± 8 (33.47)59

2.5 ± 3

  1. The experimental references if available are shown in parenthesis. The error in the last digit is reported. The errors for density and ΔΗvap were computed by splitting each trajectory into fourths and computing the standard error of the mean. The error for diffusion is taken from the Gromacs output. See Table 6 for simulation conditions.
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