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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Feb-2021 | /ORCA_DLPNO/Water Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.61767437; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-13-OH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3081.41083633; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3081.16007860; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-MOF | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3004.33265667; Eh | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-surf-m-ZnZrOx-1vac m2-m-ZnZrOx-vac-s-14 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -432.48522293; eV | |||
 | 27-Jun-2023 | prodA-Z | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -1074.08743247; Eh | |||
 | 16-Feb-2023 | /M_S_din6_as_c3_165/Au_S_din6_as_c3_165 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.07786360; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_165/Au_S_din6_as_c3_165 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.61841030; eV | |||
 | 18-Feb-2021 | /Mechanism_Details/Pyridine_Based Or_Ester | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.535536841; Eh | |||
 | 18-Feb-2021 | /ORCA_DLPNO/Water Carbonate | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.75736971; 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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