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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Mar-2023 | W | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -3547.32085761; Eh | ||||
24-Oct-2022 | /W dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -27.29577097; eV | ||||
24-Oct-2022 | /W rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -4.53694741; eV | ||||
24-Oct-2022 | /W rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -27.28302897; eV | ||||
24-Oct-2022 | /W sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -27.27609350; eV | ||||
15-Dec-2016 | W132_muO2 | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | ||||
15-Dec-2016 | W132_muOmuS | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | ||||
15-Dec-2016 | W132_muS2 | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | ||||
15-Dec-2016 | W72Mo60_muO2 | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | ||||
15-Dec-2016 | W72Mo60_muO_muS | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | ||||
15-Dec-2016 | W72Mo60_muS2 | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | ||||
29-Jan-2024 | W_Int0 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | ||||
29-Jan-2024 | W_Int1 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | ||||
29-Jan-2024 | W_Int2 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | ||||
29-Jan-2024 | W_Int3 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | ||||
29-Jan-2024 | W_Int4 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | ||||
29-Jan-2024 | W_Int5 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | ||||
29-Jan-2024 | W_TS1 | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | ||||
29-Jan-2024 | W_TS3 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | ||||
20-Mar-2024 | W_W | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -152.9353123; Eh |