Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
25-Feb-2021 | /Mechanisms/Coverage_Path/2_H N_Cov_Regen_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -174.78106337; eV | ||||
25-Feb-2021 | /Mechanisms/Coverage_Path/4_H_no_NH3 NH3_Desorption_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -161.57206860; eV | ||||
25-Feb-2021 | /Mechanisms/Coverage_Path/5_H C_Cov_Regen_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -165.28276145; eV | ||||
25-Feb-2021 | /Mechanisms/Electrolyte_Path/4_H N_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -186.15785095; eV | ||||
25-Feb-2021 | /Mechanisms/Electrolyte_Path/6_H N_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -194.46354797; eV | ||||
25-Feb-2021 | /Mechanisms/Coverage_Path/3_H C_Elec_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -178.37384329; eV | ||||
25-Feb-2021 | /Mechanisms/Coverage_Path/4_H N_Elec_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -182.45433612; eV |
Results 1-10 of 54 (Search time: 0.001 seconds).
Discover
Method
- 54 DFT