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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CH2NH_regen_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -182.26777500; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CHNH2 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -178.29568957; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CHNH2_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -178.29563769; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/O 2_O | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -64.30986762; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/O 5_O | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -79.58039139; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/O O_fcc_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -58.20952866; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/OH 1_OH_fcc_freq | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Frequencies | DFT | - | -62.17643427; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/OH 3_OH_fcc_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -83.28585797; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/OH 4_OH | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -94.73711928; eV | |||
 | 25-Feb-2021 | /Mechanisms/Electrolyte_Path/1_H N | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -173.45220011; eV |
Results 61-70 of 329 (Search time: 0.002 seconds).