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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Apr-2020 | HCOO_on_Au_of_AuIsland | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -561.02591577; eV | |||
 | 27-Apr-2020 | COOH_on_Au_of_AuIsland | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -562.55820935; eV | |||
 | 27-Apr-2020 | CO2_on_Au_of_AuIsland | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -579.85565517; eV | |||
 | 27-Apr-2020 | HCO_on_Au_of_AuIsland | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -555.23745311; eV | |||
 | 27-Apr-2020 | COH_on_Au_of_AuIsland | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -578.43783046; eV | |||
 | 27-Apr-2020 | CH_on_Au_of_AuIsland | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -547.07212609; eV | |||
 | 30-Sep-2021 | /Water/TS_water ch3ash2-ooh-ts_6311+Gd_ch2cl2_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2428.06391953; Eh | |||
 | 30-Sep-2021 | /Water/TS_water ch3ash2-oh-ts_6311+Gd_ch2cl2_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2352.89903016; Eh | |||
 | 27-Apr-2020 | /NiNx-saturated/NiN3 NiN3-clean | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.34733586; eV | |||
 | 27-Apr-2020 | /NiNx-saturated/NiN4 NiN4-h | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.10271288; eV |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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