Corrections to J. Phys. Chem. B., 2002, 106, 12807-12813

1. Equation 1, page 12807 reads

And should read

(that is, there is a factor of 2 missing in front of the attractive dispersion term).

2. The units of Table 2 were incorrectly listed as kJ/mol but were actually in kcal/mol. In addition, there are some missing entries. We have converted the numbers to kJ/mol. The following is a corrected Table 2.

Table 2. Bond, Angle, Dihedral, and Improper Force Constants.

Force	Force Constant			Force	Force Constant
Bonds	kb (kJ mol^-1 Å^-2)		ro (Å)	Bonds	kb (kJ mol^-1 Å^-2)		ro (Å)
C6 – N3	921.1		1.470	C7 – H7,8	----		1.091
C7 – N1	921.1		1.483	C8,9 – H9,10,11,12	----		1.096
C5,4 – N1,3	1674.7		1.382	C10 – H13,14,15	----		1.093
C2 – N1,3	1674.7		1.337	C7 – C8	837.4		1.530
C4 – C5	1716.6		1.361	C8 – C9	931.6		1.534
C2 – H1	----		1.078	C9 – C10	931.6		1.530
C4,5 – H2,3	----		1.078	P – F	1089.8		1.646
C6 – H4,5,6	----		1.089
Angles	kq (kJ mol^-1 rad^-2)		qo (deg)	Angles	kq (kJ mol^-1 rad^-2)		qo (deg)
C8 – C7 – N1	586.2		112.6	H7 – C7 – H8	148.6		107.2
C5,4 – N1,3 – C2	544.3		108.3	H7,8 – C7 – C8	139.8		111.5
C7 – N1 – C2,5	544.3		125.9	H9,10 – C8 – C7	139.8		109.5
C6 – N3 – C2,4	544.3		125.8	C7,8 – C8,9 – C9,10	244.5		111.6
H4,5,6 – C6 – N3	125.6		109.6	H – C8,9 – H	144.4		106.4
H1 – C2 – N1,3	104.7		125.5	C8,9 – C9,10 – H	144.6		109.7
N1,3 – C5,4 – C4,5	544.3		107.2	H9,10 – C8 – C9	144.6		109.7
N1 – C2 – N3	544.3		109.1	H11,12 – C9 – C10	144.6		109.7
H2,3 – C4,5 – C5,4	104.7		130.8	H13,14,15 – C10 – H	148.6		107.6
H4,5,6 – C6 – H	148.6		109.3	N1 – C7 – H8,9	125.6		106.8
N1,3 – C5,4 – H3,2	104.7		122.1	F – P – F	812.7		90.0
Dihedral	kc (kJ mol^-1)	n	d (deg)	Dihedral	kc (kJ mol^-1)	n	d (deg)
C2–N1,3–C5,4–C4,5	58.6	2	180	C8–C9–C10–H	0.67	1	0
N1–C5–C4–N3	58.6	2	180	H2,3–C4,5–N3,1–C2	12.6	2	180
N1,3–C2–N3,1–C4,5	58.6	2	180	N1,3–C5,4–C4,5–H2,3	12.6	2	180
H1–C2–N1,3–C5,4	12.6	2	180	N1,3–C2–N3,1–C6,7	0.0	2	180
H2–C4–C5–H3	8.37	2	180	H1–C2–N3,1–C6,7	0.0	2	180
C4,5–C5,4–N1,3–C7,6	0.0	1	0	H2,3–C4,5–N3,1–C6,7	0.0	2	180
C4,5–N3,1–C6,7–H	0.0	3	0	C2–N1,3–C7,6–H	0.82	2	180
C2–N3,1–C7–C8	0.42	1	180	N1–C7–C8–H9,10	0.0	3	0
C5–N1–C7–C8	0.84	1	0	C7–C8–C9–C10	0.63	1	0
N1–C7–C8–C9	0.0	1	0	H7,8–C7–C8–H9,10	0.82	3	0
H–C9–C10–H	0.67	3	0	H–C8–C9–C10	0.82	3	0
H7,8–C7–C8–C9	0.82	2	0	C7–C8–C9–H11,12	0.82	2	0
Improper	kΨ (kJ mol^-1 rad^-2)		qo (deg)	Improper	kΨ (kJ mol^-1 rad^-2)		qo (deg)
H1 – N1 – N3 – C2	0.50		0	H2,3–N3,1–C4,5–C	0.50		0
N1,3–C4,5 –C2 –C6,7	0.60		0