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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-May-2019 | /FePO4 4_EaOC_Cl_Clstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1247.19259606; eV | ||||
20-May-2019 | /FePO4 3_EaOC_Cl_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1254.02787130; eV | ||||
20-May-2019 | /FePO4 5_EaOC_Ofc_H-Clstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1247.08365130; eV | ||||
20-May-2019 | /FePO4 6_EeOC_Cl_H-Clstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1247.19259606; eV | ||||
20-May-2019 | /FePO4 7_EeOC_Ofc-Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1246.53273785; eV | ||||
20-May-2019 | /FePO4 7_EeOC_Cl-Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1253.54820343; eV | ||||
20-May-2019 | /FePO4 9_EeOC_Cl-Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | DFT | - | -1251.06633717; eV | ||||
25-Feb-2021 | /Mechanisms/Electrolyte_Path/5_H C_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -190.98437352; eV | ||||
25-Feb-2021 | /Mechanisms/Electrolyte_Path/7_H C_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -199.66615583; eV | ||||
25-Feb-2021 | /Mechanisms/Coverage_Path/1_H N_Cov_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -170.71996485; eV |
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