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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2020 | Mo7O24_0H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -9.81590076; Eh | ||||
24-Jul-2020 | Mo7O24_1H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -9.81526108; Eh | ||||
24-Jul-2020 | Mo7O24_2H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -9.79581805; Eh | ||||
24-Jul-2020 | Mo8O26_0H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -10.46831636; Eh | ||||
20-Sep-2019 | andersontype1_Prod | Mateo, Ana | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
20-Sep-2019 | andersontype2_Prod1 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | ||||
20-Sep-2019 | andersontype2_Prod2 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | ||||
20-Sep-2019 | andersontype2 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | ||||
20-Sep-2019 | andersontype1 | Mateo, Ana | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
20-Sep-2019 | boroncluster | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - |
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