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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Dec-2016 | negativemodel_C | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | ||||
13-Dec-2016 | negativemodel_A | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | ||||
13-Dec-2016 | negativemodel_SO4 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | ||||
15-Dec-2016 | Mo132_CO3 | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | ||||
15-Dec-2016 | Mo132_H2PO2 | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | ||||
15-Dec-2016 | W132_muS2 | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | ||||
15-Dec-2016 | Mo132_(mu-S)2 | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | ||||
15-Dec-2016 | W72Mo60_muO2 | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | ||||
15-Dec-2016 | W132_muOmuS | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | ||||
15-Dec-2016 | Mo132_HSO4 | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - |
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