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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Sep-2018 | /2_electrons/Tafel_mechanism/Mo2O2S8H2 TS | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZ2P | -3.12966423; Eh | |||
 | 19-Sep-2018 | /2_electrons/Heyrovsky_best_candidate H2_released | Bandeira, Nuno | ADF; 2017 | Geometry optimization | DFT | TZP | -3.92616367; Eh | |||
 | 19-Sep-2018 | /2_electrons/Heyrovsky_best_candidate TS | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZP | -3.89941155; Eh |
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- 28 DFT
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- 28 Homogeneous catalysis
- 28 HSAB
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- 28 Keplerates
- 28 Mo132
- 28 Regioselectivity