Center for Theoretical Chemical Physics Laboratory of Molecular Catalysis mvative Material Everyone uses "Density Functional Theory" Publications from 1980 to 2011 in SCI-Expanded 9000 8000 7000 6000 5000 4000 3000 2000 1000 0 1980 1982 1992 99 199 199 200 2002 200 2006 200 2010 振华制
李 振 华 制 造 Everyone uses “Density Functional Theory” Publications from 1980 to 2011 in SCI-Expanded 0 1000 2000 3000 4000 5000 6000 7000 8000 9000 1980 1982 1984 1986 1988 1990 1992 1994 1996 1998 2000 2002 2004 2006 2008 2010
Center for Theoretical Chemical Physics Laboratory of Molecular Catalysis Inovative Material Everyone uses B3LYP Publications from 1994 to 2010 in SCI-Expanded 3000 2500 2000 ◆-B3LYP 1500 一PBE ★PW91 1000 500 0 -------- 1993 1998 2003 2008 振华制
李 振 华 制 造 Everyone uses B3LYP Publications from 1994 to 2010 in SCI-Expanded 0 500 1000 1500 2000 2500 3000 1993 1998 2003 2008 B3LYP PBE PW91
Center for Theoretical Chemical Physics Laboratory of Moleculer Catalysis Inovative Material DFT:Good in Geometry MUE in Bond Length(A) Ref:Zhao,Y.;Truhlar,D.G.Theo.Chem.Acc.2008,120,215. MGBL19 MLBL13 TMBL7 HF 0.035 PBE 0.009 0.010 0.029 B3LYP 0.005 0.010 0.057 B98 0.005 0.011 0.086 TPSSh 0.004 0.010 0.047 M06-HF 0.012 M06 0.007 0.018 0.056 李 Average(DFT) 0.008 0.017 0.068 振华制
李 振 华 制 造 DFT: Good in Geometry MUE in Bond Length (Å) Ref: Zhao, Y.; Truhlar, D. G. Theo. Chem. Acc. 2008, 120, 215. MGBL19 MLBL13 TMBL7 HF 0.035 PBE 0.009 0.010 0.029 B3LYP 0.005 0.010 0.057 B98 0.005 0.011 0.086 TPSSh 0.004 0.010 0.047 M06-HF 0.012 M06 0.007 0.018 0.056 Average (DFT) 0.008 0.017 0.068
Center for Theoretical Chemical Physics Laboratory of Molecular Catalysis mnovative Material DFT:Not So Bad in Frequency and ZPE Error in Frequency(cm-1)and ZPE (kcal/mol) Ref:Zhao,Y.;Truhlar,D.G.Theo.Chem.Acc.2008,120,215. Frequency (Scaled) ZPE(Scaled) HF 69 0.20 PBE 29 0.08 B3LYP 31 0.08 B98 30 0.08 TPSSh 28 0.09 M06-HF 68 0.22 M06 59 0.16 Average(DFT) 41 0.12 李振华制
李 振 华 制 造 DFT: Not So Bad in Frequency and ZPE Error in Frequency (cm-1 ) and ZPE (kcal/mol) Ref: Zhao, Y.; Truhlar, D. G. Theo. Chem. Acc. 2008, 120, 215. Frequency (Scaled) ZPE (Scaled) HF 69 0.20 PBE 29 0.08 B3LYP 31 0.08 B98 30 0.08 TPSSh 28 0.09 M06-HF 68 0.22 M06 59 0.16 Average (DFT) 41 0.12
Center for Theoretical Chemical Physics Laboratory of Molecular Catalysis Inovative Material Bad Thing 李振华制造
李 振 华 制 造 Bad Thing