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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2020 | Mo3O10_0H_PBE0 | Petrus, Enric | ADF; 2019 | Frequencies | PBE0 == Not Default == | TZP | - | ||||
24-Jul-2020 | Mo8O26_2H_PBE0 | Petrus, Enric | ADF; 2019 | Frequencies | PBE0 == Not Default == | TZP | - | ||||
24-Jul-2020 | Mo3O10_1H_PBE0 | Petrus, Enric | ADF; 2019 | Frequencies | PBE0 == Not Default == | TZP | - | ||||
24-Jul-2020 | Mo3O10_2H_PBE0 | Petrus, Enric | ADF; 2019 | Frequencies | PBE0 == Not Default == | TZP | - | ||||
24-Jul-2020 | Mo4O13_0H_PBE0 | Petrus, Enric | ADF; 2019 | Frequencies | PBE0 == Not Default == | TZP | - | ||||
27-Jul-2021 | Nb6O19_3H | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
28-Jul-2021 | Nb6O19_3H | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | ||||
24-Jan-2023 | L2_ligand | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -164.798720; eV | ||||
24-Jan-2023 | Mo2O2S2-L5_trans_complex | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -629.131974; eV | ||||
24-Jan-2023 | L4_ligand | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -176.720981; eV |
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