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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Dec-2016 | Mo132_SeO4 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | TZP | - | ||||
15-Dec-2016 | W132_muO2 | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | ||||
15-Dec-2016 | Mo132_CH2CHCOO | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | ||||
15-Dec-2016 | Mo132_muO_muS | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | ||||
15-Dec-2016 | Mo132_muO2 | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | ||||
13-Dec-2016 | positivemodel_F | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | ||||
13-Dec-2016 | fullcapsule_HCO3 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | ||||
13-Dec-2016 | positivemodel_E | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | ||||
13-Dec-2016 | negativemodel_H2PO2 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | ||||
13-Dec-2016 | positivemodel_SO3 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - |
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