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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Ir/111 C2O | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos5 adsorbates-on_ce-hno-n-rotated | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -601.45162260; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos5 adsorbates-on_ce-nh3-nh3_next | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -605.36250880; eV | |||
 | 7-Mar-2023 | /110/nd/substitutional/adsorbates on_ce-nh3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -592.68619997; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos3 only_sac-mn_ce_swap | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -584.19976983; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos5 vac-vac_top | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -577.54258059; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos3_2 only_sac-xps | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -688.21967453; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos5 only_sac-hse_sp-default | Geiger, Julian | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -686.08339773; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-C2O4-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -559.90117032; eV | |||
 | 26-Aug-2024 | geom45_aa_A_LLT_631Gd | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G(D) | -6869.7950157; Eh |
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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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