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Table A.1
DFT/B3LYP energies for Ti, O, and (TiO2)n.
| Molecule | Sym. | E0[Hartree] | Ezpe[eV] | Dat[eV] | D0[eV] |  [eV] |
|
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| Ti(3F) | – | –849.299325 | 0.00 | – | – | – |
| O(3P) | – | –75.060623 | 0.00 | – | – | – |
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| Ti O2 | C2ν | –999.963285 | 0.15 | 12.57 | 12.42 | 13.06 |
| (TiO2)2 | C2h | –2000.124814 | 0.40 | 30.64 | 30.24 | 31.27 ± 0.68 |
| (TiO2)3 | C2 | –3000.269292 | 0.63 | 48.22 | 47.59 | |
| (TiO2)3Bromley | C s | –3000.287915 | 0.63 | 48.73 | 48.10 | |
| (TiO2)4 | C 2h | –4000.417659 | 0.86 | 65.91 | 65.05 | |
| (TiO2)4Bromley | C 2ν | –4000.463105 | 0.87 | 67.15 | 66.28 | |
| (TiO2)5 | C 2 | –5000.564391 | 1.09 | 83.55 | 82.46 | |
| (TiO2)5Bromley | C s | –5000.632153 | 1.11 | 85.41 | 84.30 | |
| (TiO2)6 | C 2h | –6000.711386 | 1.32 | 101.20 | 99.88 | |
| (TiO2)6Bromley | C 2 | –6000.837167 | 1.34 | 104.64 | 103.30 | |
| (TiO2)7Bromley | C s | –7001.011900 | 1.58 | 123.06 | 121.48 | |
| (TiO2)8Bromley | C 2h | –8001.195277 | 1.82 | 141.71 | 139.89 | |
| (TiO2)9Bromley | C s | –9001.372943 | 2.05 | 160.19 | 158.14 | |
| (TiO2)10Bromley | C 1 | –10001.567429 | 2.27 | 179.13 | 176.86 | |
Notes. E0 is the internal energy; Ezpe is the zero-point energy; Dat atomization energy; D0 atomization energy minus Ezpe; and the expected experimental results.
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