. Author manuscript; available in PMC: 2009 Apr 6.

Published in final edited form as: J Chem Theory Comput. 2008;4(12):2067–2084. doi: 10.1021/ct800330d

Table 6.

Errors in the SCC-DFTBPR optimized structures for species involved in the hydrolysis reactions included in the parameterization^a

		Error Analysis^b
Structures	Property^a
		MAXE	RMSE	MUE	MSE
Stable states	P-O^c	0.41/−0.12	0.05/0.02	0.02/0.02	0.00/0.00
	O-P-O^d	−11.8/7.8	2.3/1.9	1.4/1.3	−0.1/0.0
	P-O^Nu ^e	−0.40/−0.04	0.14/0.02	0.07/0.02	−0.03/0.01
Transition states	P-O^Lg ^f	−0.33/0.18	0.15/0.08	0.10/0.05	0.03/0.04
	P-O ^g	0.07	0.02	0.02	0.00
	O-P-O^h	11.5/6.5	2.9/2.5	2.0/1.9	0.0/−0.2

^a)

The reference structures are optimized at the B3LYP/6-31+G(d,p) level. Bond distances are in Å and bond angles are in degrees.

^b)

The errors are defined in the same manner as in Table 3.

^c)

The number before the slash is the overall performance; the number after the slash excludes one extreme deviation from int1_2 of DMP.

^d)

The number before the slash is the overall performance; the number after the slash excludes one extreme deviation from int1 of DMP.

^e)

The distance between P and the nucleophilic oxygen (“O^Nu”); the number before the slash is the overall performance; the number after the slash excludes extreme deviations from ts1_2 and ts1_da of MMP.

^f)

The distance between P and the key oxygen in the leaving group (“O^Lg”); the number before the slash is the overall performance; the number after the slash excludes one extreme deviation from ts2 and ts1_da of MMP.

^g)

The distances between P and oxygen atoms not involved in the nucleophilic attack or the leaving group.

^h)

The number before the slash is the overall performance; the number after the slash excludes one extreme deviation from ts1_2 of MMP.