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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2024 | fl_rad_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) | -771.202538664; Eh | |||
| 28-Aug-2024 | cnoac_an_PMMA | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -360.125814287; Eh | |||
| 28-Aug-2024 | fl_cat_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -771.024802839; Eh | |||
| 28-Aug-2024 | SP_meoh_PMMA | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -115.7697857; Eh | |||
| 28-Aug-2024 | meoh_PMMA | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -115.718795679; Eh | |||
| 28-Aug-2024 | SP_ar3no2cnoac_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -1541.8801529; Eh | |||
| 28-Aug-2024 | obn_an_m2b_MeProp | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -617.071674752; Eh | |||
| 28-Aug-2024 | obn_an_m2c_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -617.068552861; Eh | |||
| 28-Aug-2024 | ar3m2_rad_MeProp | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) | -1345.62238829; Eh | |||
| 28-Aug-2024 | SP_cnoac_rad_MeProp | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(D,P) | -360.0932679; 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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