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 | /Bulk_Calculations Opt_Structure | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -14.04560197; eV | ||||
25-Feb-2021 | /Ref_Structures NaCN | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -17.78905381; eV | ||||
25-Feb-2021 | /Ref_Structures NH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -20.65758541; eV | ||||
25-Feb-2021 | /Ref_Structures CH4 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -25.59901010; eV | ||||
25-Feb-2021 | /Ref_Structures H2O | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 19:06:03) gamma-only | Geometry optimization | DFT | - | -14.72932378; eV | ||||
25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CH3NH_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -181.21561322; eV | ||||
25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CH2NH2_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -182.30877742; eV | ||||
25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CH2NH2_regen_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -186.15804145; eV | ||||
25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CHNH3_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -181.28268357; eV | ||||
25-Feb-2021 | /Mechanisms/Chemical_Path/5_H CH3NH2 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -186.94613432; eV |
Results 131-140 of 329 (Search time: 0.001 seconds).
Discover
Subject
Method
- 329 DFT