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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | dmf_onemetBpf3b | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3380.2403532; Eh | ||||
3-Oct-2019 | dmf_dostransph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3425.570973; Eh | ||||
3-Oct-2019 | dmf_onemetB | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3200.3744059; Eh | ||||
6-Aug-2020 | /freq/intermediates/Cu/CI fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -144.08371657; eV | ||||
12-Feb-2019 | sa-OsCo-2313 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -550.15305768; eV | ||||
12-Feb-2019 | sa-NiFe-2414 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -293.57388266; eV | ||||
12-Feb-2019 | sa-NiCo-2211 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -284.57968611; eV | ||||
12-Feb-2019 | sa-IrRh-1211 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -429.55525030; eV | ||||
12-Feb-2019 | sa-NiFe-2101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -275.38133583; eV | ||||
12-Feb-2019 | sa-NiOs-1401 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -280.14328816; eV |
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