Skip to main content
. Author manuscript; available in PMC: 2009 Jan 1.
Published in final edited form as: Theochem. 2008;861(1-3):68–73. doi: 10.1016/j.theochem.2008.04.010

Table 5.

Mean mean unsigned errors (MMUE, Å) in DFT, HF, NDO and SCC-DFTB creatininium bond distances.

Method MMUE
MPW1B95 0.0126
PBEh 0.0129
mPW1PW 0.0133
SVWN5 0.0142
B97−2 0.0144
M05 0.0146
M06 0.0146
M06-L 0.0146
MPW1KCIS 0.0153
M05−2X 0.0154
O3LYP 0.0157
M06−2X 0.0164
HF 0.0166
X3LYP 0.0173
TPSSh 0.0177
B3LYP 0.0178
VSXC 0.0192
TPSS 0.0203
DFTB/DYLAX 0.0203
DFTB+ 0.0203
PBEVWN5 0.0272
MPWVWN5 0.0276
TPSSVWN5 0.0286
MOHLYP 0.0358
MNDO 0.0363
AM1 0.0374
PM3 0.0437
PM6 0.0448