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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2024 | SP_ar2dmnomeobn | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -1136.3478016; Eh | |||
| 28-Aug-2024 | ar2dmnome_cat_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -750.366029075; Eh | |||
| 28-Aug-2024 | ar2dmnomemln_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -1014.25138994; Eh | |||
| 28-Aug-2024 | ar2dmnomeobn_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -1136.04699029; Eh | |||
| 28-Aug-2024 | ar2dmnome_cat_PMMA | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -750.361542553; Eh | |||
| 28-Aug-2024 | ar2dmn2_rad_PMMA | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) | -769.954579096; Eh | |||
| 28-Aug-2024 | ar2dmnomemln_PMMA | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -1014.24987001; Eh | |||
| 28-Aug-2024 | ar2dmnome_cat | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -750.374299227; Eh | |||
| 28-Aug-2024 | ar2dmnomeobn | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -1136.04957872; Eh | |||
| 28-Aug-2024 | ar2dmnomemln | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -1014.25465508; 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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