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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Dec-2022 | /mechanism_and_profile/other Nu_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -780.581577; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/other A_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -649.863051; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/other Nu | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -780.350233525; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/other CO2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -188.6643874; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/other A | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -649.607874270; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/other CO2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -188.578946073; Eh | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b/HCOO-Cu₂-Zn₅ZrOx-b-configurations HCOO-Cu₂-Zn₅ZrOx-b-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1751.68603886; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/110 C3H8N2_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -257.79932903; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/110 C4H9NO | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -336.92695851; eV | |||
 | 25-Jun-2024 | /Intermediates/Ru/10m10 H2O_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - |
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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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