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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Jul-2024 | /Geom_Opt ²Fc1 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -1904.78224974; Eh | |||
 | 25-Jun-2024 | /Intermediates/Ag/100 C4H9NO2_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -215.50030313; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/100 C3H8S_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -308.28676961; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/100 C4H10S_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.57264513; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/100 C2H4O | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -162.13841857; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyO2-3/Acetic-acid/top_M5c config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1129.71424887; eV | |||
 | 22-Apr-2024 | /FASnI3/orthorhombic-3/PBE Optimization | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Geometry optimization | DFT | - | -226.89886041; eV | |||
 | 22-Apr-2024 | /FASnI3/orthorhombic-3/PBE SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -228.66987207; eV | |||
 | 15-Jul-2024 | /Geom_Opt TS6 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -1905.23919285; Eh | |||
 | 15-Jul-2024 | /Geom_Opt TS5 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -1672.74118561; Eh |
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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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