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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2020 | Mo_6OH_watercluster | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
24-Jul-2020 | Mo_2OH_2H2O_watercluster | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/3_u2o4_4py 3_u2o4_4py | Petrus, Enric | ADF; 2016 | Single point | PBE | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/cp_h2/triplet triplet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/cp_h2/singlet singlet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/1ts_h2_wa 1ts_h2_wa | Petrus, Enric | ADF; 2016 | Single point | PBE | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/cp/triplet triplet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/cp/singlet singlet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
2-Mar-2021 | /Tungsten/W5O19_0H W5O19_0H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
24-Jul-2020 | MoO3_3H2O_watercluster | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - |
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- 56 ADF