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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 28-Aug-2024 | mln_an_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -263.810007571; Eh | |||
![]() | 28-Aug-2024 | ar2dmnome_rad | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) | -750.508478768; Eh | |||
![]() | 28-Aug-2024 | mln_an | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -263.822641895; Eh | |||
![]() | 28-Aug-2024 | ar2dmnomeobn_meoh_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -1251.78746449; Eh | |||
![]() | 28-Aug-2024 | SP_ar2dmnome_cat_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -750.5529843; Eh | |||
![]() | 28-Aug-2024 | ar2dmn2_cat_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -769.824773455; 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_rad_PMMA | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) | -750.505563601; Eh | |||
![]() | 28-Aug-2024 | ar2dmnomeobn_meoh | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -1251.79030039; Eh | |||
![]() | 28-Aug-2024 | SP_ar2dmn2obn | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -1155.7989505; Eh |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3760 Copper
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