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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Jul-2024 | /Single-Point_SI_Additional ²TS_s9 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -1445.5409631; Eh | |||
 | 15-Jul-2024 | /Single-Point_SI_Additional ²TS_s8 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -1445.5439864; Eh | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b CH₃O-Cu₂-Zn₅ZrOx-b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1751.44601514; eV | |||
 | 8-Aug-2023 | /References O₂ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -9.85815318; eV | |||
 | 8-Aug-2023 | /References H₂ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -6.77026769; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Fe_Fe_N_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.63171645; eV | |||
| 26-Aug-2024 | geom32_partial_diimine_w4_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -2646.1765327; Eh | |||
 | 25-Jun-2024 | /Intermediates/Ir/100 C4H9NO2_5 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -488.91825267; eV | |||
 | 25-Jun-2024 | /Intermediates/Ir/100 C4H9NO2_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -489.44378941; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/100 C4H8O2_5 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -202.67580457; eV |
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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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