Table 2. ΔΔG Values Calculated as Differences between the Calculated ΔG with DFT Functionals and MP2 ΔG Values, in kcal/mol. Average Values of Calculated Differences and Standard Deviations Are Also Given in kcal/mola.
|
5Ti |
7Cr |
3Ni |
1Zn |
||||||
|---|---|---|---|---|---|---|---|---|---|
| ΔΔES-E | ΔΔETS | ΔΔES-E | ΔΔETS | ΔΔES-E | ΔΔETS | ΔΔES-E | ΔΔETS | Ave ± σ | |
| B3LYPa | –23.66 | –1.45 | –22.69 | –4.84 | –24.12 | 1.12 | –28.80 | –9.70 | 14.56 ± 10.67 |
| CAM-B3LYP | –22.19 | –0.39 | –22.75 | –5.01 | –21.74 | 1.31 | –27.65 | –5.85 | 13.36 ± 10.49 |
| M06-2X | 2.62 | 0.34 | –7.08 | –4.72 | –3.12 | 7.32 | –18.84 | –1.77 | 5.74 ± 5.80 |
| M06 | 0.95 | –2.74 | 11.44 | 1.99 | 9.19 | 3.54 | –7.41 | –3.30 | 5.07 ± 3.54 |
| wB97XD | –12.45 | –0.19 | –11.62 | –1.77 | –9.20 | 3.65 | –16.34 | –1.44 | 5.08 ± 5.49 |
| PBE-D3BJ | 0.20 | –1.25 | 3.00 | 0.09 | 0.91 | 0.26 | –7.45 | –5.11 | 1.17 ± 3.20 |
| B2PLYP | –13.44 | –1.21 | –14.06 | –3.63 | –8.18 | 0.18 | –18.51 | –5.98 | 8.15 ± 6.20 |
| B2PLYPD | –7.35 | 0.93 | –3.00 | 3.46 | 0.33 | 4.44 | –6.57 | 0.35 | 3.30 ± 2.54 |
| B2PLYPD3 | –2.43 | 0.74 | –1.78 | 1.27 | 2.58 | 4.28 | –7.83 | –1.80 | 2.84 ± 2.13 |
| wPW2PLYP | –14.22 | –0.85 | –14.75 | –3.28 | –9.87 | 0.90 | –19.45 | –5.46 | 8.60 ± 6.58 |
| wPW2PLYPD | –9.79 | 0.70 | –6.71 | 1.88 | –3.67 | 3.97 | –10.77 | –0.86 | 4.79 ± 3.66 |
| DSDPBEP86 | 1.24 | –0.43 | 1.50 | 0.96 | 9.78 | 2.81 | –4.49 | –0.62 | 2.73 ± 2.95 |
| PBE0DH | –3.26 | 0.07 | –3.83 | 0.21 | –5.69 | 2.19 | –12.91 | –1.88 | 3.76 ± 3.87 |
| PBEQIDH | –0.49 | 0.01 | –1.58 | 0.39 | 3.32 | 1.63 | –8.39 | –0.47 | 2.04 ± 2.60 |
a
Data taken from ref (29).