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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Mar-2022 | 110-2x2-Rh-2O | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -578.53998509; eV | |||
 | 25-Jun-2024 | /Intermediates/Au/100 C2H6N2_3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -204.32170882; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/100 C8H6S | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -428.15042790; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/100 C6H6O_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -361.72526687; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/100 C6H6 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -355.02999139; eV | |||
 | 25-Jun-2024 | /Intermediates/Zn/10m10 HN_3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 30-Nov-2022 | /Profiles/t-ZnZrOx/Alternative_path t-ZnZrOx-i05_3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -469.10716636; eV | |||
 | 30-Nov-2022 | /Profiles/t-ZnZrOx/Alternative_path t-ZnZrOx-i04c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -462.39129622; eV | |||
 | 30-Nov-2022 | /Profiles/t-ZnZrOx t-ZnZrOx-i01 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -432.50442883; eV | |||
 | 30-Nov-2022 | /Profiles/t-ZnZrOx t-ZnZrOx-i02 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -455.91155319; eV |
Results 60061-60070 of 104128 (Search time: 0.035 seconds).
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Subject
- 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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