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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Mar-2021 | /Molybdenum/Mo6O27_14H Mo6O27_14H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo4O13_0H Mo4O13_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo5O22_6H Mo5O22_6H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo6O20_1H Mo6O20_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo2O7_2H Mo2O7_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo4O18_8H Mo4O18_8H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo9O38_19H Mo9O38_19H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo8O35_15H Mo8O35_15H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | ||||
2-Mar-2021 | /Tungsten/W5O16_0H W5O16_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.86659771; Eh | ||||
2-Mar-2021 | /Molybdenum/Mo9O37_15H Mo9O37_15H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - |
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