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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Oct-2022 | /N_din6_as_c2_12 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.22634137; eV | |||
| 28-Oct-2022 | /N_din6_as_c2_13 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -617.06196659; eV | |||
| 28-Oct-2022 | /N_din6_as_c2_26 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.82963612; eV | |||
| 30-Oct-2023 | /Opt I_c4 | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1123.43339032; Eh | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TDA_diss_Au111CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1558.95138165; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 DMC_diss_Au111CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1511.29181565; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-8.37_20 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1970.98563976; eV | |||
| 26-Aug-2024 | geom12_nox_w9_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -1011.42839534; Eh | |||
| 26-Aug-2024 | geom20_LLT_w5 | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -382.1495445; Eh | |||
| 28-Oct-2022 | /N_din6_as_c2_25 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.41550999; 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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