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Tab 3 Thermodynamic data of formula 2 (single coordinate configuration)
| 项目 | R-OPO22− | Zr4O8 | R-OPO2-Zr4O82− |
| ν | -1 | -1 | 1 |
| ε0+Hcorr/Ha | -642.6 | -788.8 | -1 431.6 |
| Selectron/[Cal·(Mol-K)−1] | 0 | 0 | 0 |
| Srot/[Cal·(Mol-K)−1] | 36.3 | 30.7 | 40.6 |
| Svib/[Cal·(Mol-K)−1] | 91.9 | 40.3 | 139.6 |
| Stot/[Cal·(Mol-K)−1] | 128.2 | 71.0 | 180.2 |
| Gfinal | -642.6 | -788.9 | -1 431.7 |
| ΔG3(kJ·mol−1) | -455.897 | ||
| K | 7.72×1025 | ||
