4942 J. Phys. Chem. A, Vol. 110, No. 14, 2006
Additions and Corrections
ADDITIONS AND CORRECTIONS 2005, Volume 109A
TABLE 5: Mean Errors (kcal/mol) for the NHTBH38/04 and HTBH38/04 Databases
Yan Zhao, Nu´ ria Gonza´ lez-Garcı´a, and Donald G. Truhlar*: Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and its Use to Test Theoretical Methods Pages 2015-2016. In Tables 4 and 5, when we calculated the total MSE and MUE for the NHTBH38/04 database, we accidentally excluded the barrier heights of the CH3 + FCl f CH3F + Cl reaction. In addition, footnote a was in the wrong place in Table 5. Here, we give the corrected columns of these tables.
TABLE 4: Mean Errors (kcal/mol) for the NHTBH38/04 Database total (38) methods VSXC mPWKCIS BB95 TPSSKCIS MPWPW91 PBE BP86 TPSS BLYP mPWLYP LSDA MPW1K BHandHLYP B97-2 mPW1PW91 B98 B97-1 PBE1PBE X3LYP B3LYP O3LYP BB1K MPWB1K MPWKCIS1K B1B95 MPW1B95 MPW1KCIS TPSS1KCIS TPSSh QCISD(T) QCISD MP4SDQ MP2 MP3 HF
MSE Pure DFT or Meta DFT -4.82 -7.82 -7.91 -8.11 -8.29 -8.43 -8.71 -8.90 -9.06 -9.36 -12.35 Hybrid DFT 0.46 0.62 -1.43 -2.75 -2.96 -3.05 -3.03 -4.27 -4.42 -1.78
MUE 5.21 7.92 7.95 8.22 8.41 8.53 8.83 8.95 9.09 9.40 12.55 1.77 2.07 2.23 3.23 3.40 3.47 3.52 4.44 4.58 5.07
Hybrid Meta DFT 0.44 0.35 0.38 -2.05 -1.94 -4.54 -5.35 -6.84
1.42 1.46 1.66 2.27 2.31 4.74 5.54 6.92
Ab Initio WFT 0.14 1.89 4.12 5.27 5.96 8.21
0.98 1.92 4.14 5.46 5.96 9.14
non-hydrogen transfer (38) methods VSXC TPSSKCIS mPWKCIS BB95 BLYP MPWPW91 TPSS BP86 PBE mPWLYP LSDA
MSE
MUE
total (76) MSE
MUE
Pure DFT or Meta DFT -4.82 5.21 -4.84 5.04 -7.82 7.92 -7.41 7.47 -7.91 7.95 -7.69 7.71 -8.11 8.22 -8.13 8.18 -8.29 8.41 -7.91 7.96 -8.43 8.53 -8.43 8.48 -8.71 8.83 -8.21 8.27 -8.90 8.95 -9.03 9.06 -9.06 9.09 -9.19 9.20 -9.36 9.40 -8.96 8.98 -12.35 12.55 -15.04 15.13
weighted averagea MSE
MUE
-4.63 -7.50 -7.73 -7.93 -7.94 -8.32 -8.39 -8.85 -8.94 -9.03 -13.72
5.00 7.60 7.78 8.03 8.04 8.42 8.50 8.90 8.97 9.06 13.90
MPW1K BHandHLYP B97-2 mPW1PW91 B98 B97-1 PBE1PBE X3LYP B3LYP O3LYP
0.46 0.62 -1.43 -2.75 -2.96 -3.05 -3.03 -4.27 -4.42 -1.78
Hybrid DFT 1.77 -0.07 2.07 0.79 2.23 -2.26 3.23 -3.15 3.40 -3.56 3.47 -3.72 3.52 -3.63 4.44 -4.12 4.58 -4.28 5.07 -2.88
1.55 2.40 2.74 3.39 3.78 3.93 3.87 4.26 4.40 4.57
0.16 0.68 -1.76 -2.93 -3.15 -3.25 -3.33 -4.19 -4.32 -2.66
1.73 2.28 2.54 3.37 3.57 3.65 3.76 4.38 4.50 4.76
BB1K MPWB1K MPWKCIS1K B1B95 MPW1B95 MPW1KCIS TPSS1KCIS TPSSh
0.44 0.35 0.38 -2.05 -1.94 -4.54 -5.35 -6.84
Hybrid Meta DFT 1.42 -0.06 1.46 -0.25 1.66 0.26 2.27 -2.42 2.31 -2.48 4.74 -4.47 5.54 -5.02 6.92 -6.40
1.29 1.37 1.68 2.53 2.66 4.57 5.11 6.44
0.13 0.00 0.30 -2.27 -2.24 -4.45 -5.06 -6.55
1.37 1.45 1.73 2.45 2.54 4.64 5.24 6.62
1.11 2.36 4.02 4.80 5.20 11.40
0.47 2.11 4.25 5.23 5.70 9.38
1.02 2.16 4.26 5.52 5.70 10.25
QCISD(T) QCISD MP4SDQ MP2 MP3 HF
0.14 1.89 4.12 5.27 5.96 8.21
Ab Initio WFT 0.98 0.65 1.92 2.31 4.14 4.01 5.46 4.48 5.96 5.20 9.14 10.75
a This is calculated by using 1/4 times MSE (or MUE) for heavyatom transfer reaction barrier heights plus 1/4 times MSE (or MUE) for SN2 reaction barrier heights plus 1/4 times MSE (or MUE) for unimolecular and association reaction barrier heights plus 1/4 times MSE (or MUE) for hydrogen transfer reaction barrier heights.
10.1021/jp061040d Published on Web 03/17/2006
