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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | /Coverage_Analysis/H 2_H | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -59.18816297; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/H 4_H | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -67.31987001; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/1_H HCN_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -170.05392513; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/1_H HCN | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -170.05396215; eV | |||
 | 25-Feb-2021 | /Adsorption/H bridge | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -55.10831346; eV |
Results 181-185 of 185 (Search time: 0.001 seconds).