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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jun-2023 | smD-Z | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -767.764730152; Eh | |||
 | 28-Jul-2021 | Nb10O28_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -13.10047714; Eh | |||
 | 20-Feb-2024 | /FASnX3/FASnI3/Orthorhombic_Imm2 PBEsol-SOC | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -469.75631359; eV | |||
 | 23-Feb-2021 | Fe-s_3CO | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1955.89882231; eV | |||
| 28-Jul-2021 | V10O28_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.24202860; Eh | |||
| 28-Jul-2021 | V03O09_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.97406848; Eh | |||
| 28-Jul-2021 | Nb10O28_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -13.12227081; Eh | |||
| 28-Jul-2021 | V02O7_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.19333763; Eh | |||
| 28-Jul-2021 | V03O10_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.47038113; Eh | |||
| 28-Jul-2021 | Nb2O7_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.29641571; 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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