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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_cat_PMMA | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -771.020340351; Eh | |||
| 28-Aug-2024 | flcnoac | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -1131.26389705; Eh | |||
| 28-Aug-2024 | FLUOar3m2_rad_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UCAM-B3LYP; TD-FC; UB3LYP | 6-31+G(D,P) 6-311+G(D,P) | -1345.9654743; Eh | |||
| 28-Aug-2024 | FLUOrefdiarcn_rad_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UCAM-B3LYP; TD-FC; UB3LYP | 6-31+G(D,P) 6-311+G(D,P) | -823.5281981; Eh | |||
| 28-Aug-2024 | FLUOar2dmnome_rad_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UCAM-B3LYP; TD-FC; UB3LYP | 6-31+G(D,P) 6-311+G(D,P) | -750.7007277; Eh | |||
| 28-Aug-2024 | FLUOfl_rad_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UCAM-B3LYP; TD-FC; UB3LYP | 6-31+G(D,P) 6-311+G(D,P) | -771.3695579; Eh | |||
| 28-Aug-2024 | FLUOfl_cat_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC; RB3LYP | 6-31+G(D,P) 6-311+G(D,P) | -771.1873699; Eh | |||
| 28-Aug-2024 | UVar2dmn2_rad_MeButa_cam | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-311+G(D,P) | -769.6944631; Eh | |||
| 28-Aug-2024 | UVfl_rad_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-311+G(D,P) | -770.9188164; Eh | |||
| 28-Aug-2024 | UVfl_cat_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-311+G(D,P) | -770.7247533; 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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