[1]. Yuan, D.; Li, Y.; Ni, Z.; Pulay, P.; Li, W.; Li, S. Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method. J. Chem. Theory Comput. 2017, 13 (6), 2696–2704. https://doi.org/10.1021/acs.jctc.7b00284.
GEBF(4.5,8)-CCSD(T)/CBS[1]
| Isomer | Energy (a.u.) | Relative Energy (kcal/mol) |
|---|---|---|
| 1 | -2444.420131 | 0.0 |
| 2 | -2444.408576 | 7.3 |
| 3 | -2444.399255 | 13.1 |
| 4 | -2444.398793 | 13.4 |
| 5 | -2444.390822 | 18.4 |
| 6 | -2444.388442 | 19.9 |
| 7 | -2444.363257 | 35.7 |
| 8 | -2444.359559 | 38.0 |
| 9 | -2444.356854 | 39.7 |
| 10 | -2444.337598 | 51.8 |
GEBF(4.5,8)-CCSD(T)/CBS[1]
| Isomer | Energy (a.u.) | Relative Energy (kcal/mol) |
|---|---|---|
| 1 | -4888.886615 | 0.0 |
| 2 | -4888.872681 | 8.7 |
| 3 | -4888.820769 | 41.3 |
| 4 | -4888.817455 | 43.4 |
| 5 | -4888.814071 | 45.5 |
| 6 | -4888.794503 | 57.8 |
| 7 | -4888.780693 | 66.5 |
| 8 | -4888.771364 | 72.3 |
| 9 | -4888.770421 | 72.9 |
| 10 | -4888.761787 | 78.3 |
最近修改 1103004, 2020-12-02