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Correct Potential Parameters (shown in bold font)

Bond Lengths for Cyclic Alkanes and Ethers

in:

Alkane torsion parameter

in:

M.G. Martin, and J.I. Siepmann,

'Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes,'

J. Phys. Chem. B, 103, 4508-4517 (1999).

B. Chen, J.J. Potoff, and J.I. Siepmann,

'Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary and tertiary alcohols,'

J. Phys. Chem. B, 105, 3093-3104 (2001).

J.M. Stubbs, J.J. Potoff, and J.I. Siepmann,

'Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones and aldehydes,'

J. Phys. Chem. B, 108, 17596-17605 (2004).

Alkene and Alkylbenzene Torsional Potential Parameters

in:

C.D. Wick, M.G. Martin, and J.I. Siepmann,

'Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and of alkylbenzenes,'

J. Phys. Chem. B, 104, 8008-8016 (2000).

TraPPE-EH Partial Charges for Aromatic Heterocycles

in:

N. Rai, and J.I. Siepmann,

'Transferable potentials for phase equilibria. 9. Explicit-hydrogen description of benzene and 5-membered and 6-membered heterocyclic aromatic compounds,'

J. Phys. Chem. B, 111, 10790-10799 (2007).

TraPPE 7. Torsional Potential Equation

eq. 5

in:

C.D. Wick, J.M. Stubbs, N. Rai, and J.I. Siepmann,

'Transferable potentials for phase equilibria. 7. United-atom description for nitrogen, amines, amides, nitriles, pyridine and pyrimidine,'

J. Phys. Chem. B, 109, 18974-18982 (2005).

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