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/Lattice_Optimisation 0_9 | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -9.99958991; eV | |||
![]() | 25-Feb-2021 | /Ref_Structures H2 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -7.47025374; eV | |||
![]() | 25-Feb-2021 | /Ref_Structures H2O_Freq | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 19:06:03) gamma-only | Frequencies | DFT | - | -14.72878394; eV | |||
![]() | 25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CH2NH2_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -182.30503825; eV | |||
![]() | 25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CH3NH | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -181.21563746; eV | |||
![]() | 25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CH2NH2 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -182.30879633; eV | |||
![]() | 25-Feb-2021 | /Mechanisms/Chemical_Path/5_H CH3NH2_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -186.94610897; eV | |||
![]() | 25-Feb-2021 | /Mechanisms/Chemical_Path/5_H CH3NH2_regen_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/Chemical_Path/6_H CH3NH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -190.70602799; eV | |||
![]() | 25-Feb-2021 | /Mechanisms/Chemical_Path/6_H CH3NH3_regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -194.46358773; eV |
Results 151-160 of 185 (Search time: 0.001 seconds).
Discover
Calculation type
Method
- 185 DFT