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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Feb-2021 | /o_Nitrotoluene TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.515941371; Eh | |||
 | 18-Feb-2021 | /o_Nitrotoluene CO2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.577294570; Eh | |||
 | 28-May-2022 | /CuAg Cu(711)-3x3-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -184.81888279; eV | |||
 | 24-Jul-2020 | H3O_PBE0 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE0 == Not Default == | TZP | -0.64727072; Eh | |||
 | 24-Jul-2020 | Mo8O26_2H_PBE0 | Petrus, Enric | ADF; 2019 | Frequencies | PBE0 == Not Default == | TZP | - | |||
 | 24-Jul-2020 | Mo3O10_1H_PBE0 | Petrus, Enric | ADF; 2019 | Frequencies | PBE0 == Not Default == | TZP | - | |||
 | 24-Jul-2020 | Mo3O10_0H_PBE0 | Petrus, Enric | ADF; 2019 | Frequencies | PBE0 == Not Default == | TZP | - | |||
 | 5-May-2020 | 4T-red-COOH-site-9 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1868.22860388; eV | |||
 | 29-Jun-2020 | i111101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.68694271; eV | |||
 | 29-Jun-2020 | i110101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -137.83783813; eV |
Results 18341-18350 of 103542 (Search time: 0.013 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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