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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/Mo5O22_6H Mo5O22_6H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo4O18_8H Mo4O18_8H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
2-Mar-2021 | /Molybdenum/Mo36O128_33H Mo36O128_33H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
2-Mar-2021 | /Tungsten/W5O19_2H W5O19_2H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
2-Mar-2021 | /Tungsten/W5O19_1H W5O19_1H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_3_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | ||||
26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_4_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | ||||
2-Mar-2021 | /Tungsten/W10O32_0H W10O32_0H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
2-Mar-2021 | /Tungsten/W12O40_1H_a W12O40_1H_a | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
2-Mar-2021 | /Tungsten/W12O40_0H_a W12O40_0H_a | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - |
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