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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Cu/100 C6H7N_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.06969748; eV | |||
 | 18-Jun-2024 | /Transition_states/Zn/0001 2212-2112 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b HCOO-Cu₂-Zn₅ZrOx-b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1751.68603886; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx CH₃O-Cu₂-Zn₅ZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1751.86947951; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx HCOO-Cu₂-Zn₅ZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1752.07121598; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b CO-Cu₂-Zn₅ZrOx-b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1735.90453766; eV | |||
 | 25-Apr-2024 | /Ag/111/Li_3_H2O/NEB/H2O_e_H sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -234.71393101; eV | |||
 | 15-Jul-2024 | /Single-Point_SI_Additional ³TS_s10_c1 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -4348.5330253; Eh | |||
 | 15-Jul-2024 | /Single-Point_SI_Additional ³I_s1 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -4348.5976496; Eh | |||
 | 15-Jul-2024 | /Single-Point_SI_Additional ³TS_s10 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -4348.533332; 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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