Browsing by Author Brennan, Kevin
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Feb-2024 | 2n_6h | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-only | Geometry optimization | DFT | - | -811.82429386; eV | ||||
20-Feb-2024 | 2n_6h | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -373.65089532; eV | ||||
20-Feb-2024 | 2n_6h | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -374.67820824; eV | ||||
20-Feb-2024 | 2n_6h | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Feb 19 2023 10:37:11) gamma-only | Single point | DFT | - | -813.08262967; eV | ||||
25-Feb-2021 | /Adsorption/CN/C bridge | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -68.80587257; eV | ||||
25-Feb-2021 | /Adsorption/CN/C fcc | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -68.80577100; eV | ||||
25-Feb-2021 | /Adsorption/CN/C hcp | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -68.78231002; eV | ||||
25-Feb-2021 | /Adsorption/CN/C top | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -68.31275116; eV | ||||
25-Feb-2021 | /Adsorption/CN/C/CN- bridge | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -70.09127048; eV | ||||
25-Feb-2021 | /Adsorption/CN/C/CN- fcc | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -70.09021784; eV | ||||
25-Feb-2021 | /Adsorption/CN/C/CN- hcp | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -70.07654638; eV | ||||
25-Feb-2021 | /Adsorption/CN/C/CN- top | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -69.84512759; eV | ||||
25-Feb-2021 | /Adsorption/CN/N bridge | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -68.11747478; eV | ||||
25-Feb-2021 | /Adsorption/CN/N fcc | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -68.11787322; eV | ||||
25-Feb-2021 | /Adsorption/CN/N hcp | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -68.05082518; eV | ||||
25-Feb-2021 | /Adsorption/CN/N top | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -67.69339238; 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 | ||||
25-Feb-2021 | /Adsorption/H fcc | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -55.10828097; eV | ||||
25-Feb-2021 | /Adsorption/H hcp | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -55.08757419; eV | ||||
25-Feb-2021 | /Adsorption/H top | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -54.54631751; eV |