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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Nov-2020 | /Defective-Fe-MOF-74 C-B-O-t | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2375.24441832; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74 D-OH-freq-t | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Frequencies | DFT | - | -2381.07263280; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74 D-O-t | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2375.07060703; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74 D-OH | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Geometry optimization | DFT | - | -2381.07273376; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74 D-O-t-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -2375.07050009; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74 D-O-b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2375.79134803; eV | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-MOF-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3007.82745589; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-OH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3083.67868784; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 PBE-OOH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBEPBE | SDD 6-31G** 6-31+G* GEN | -3153.69119843; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 PBE-O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBEPBE | SDD 6-31G** 6-31+G* GEN | -3077.98573647; Eh |
Results 70971-70980 of 104445 (Search time: 0.042 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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