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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/Mo2O2S6H2 BB1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.94882963; Eh | ||||
19-Sep-2018 | /2_electrons/Tafel_mechanism/Mo2O2S8H2 TS | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZ2P | -3.12966423; Eh |
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