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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_Isom Scan_Isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.92474874; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_2D/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.81653732; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh_Ep/Ensemble Ensemble | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.89264368; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh_Ep/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1838.32769467; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/TS_2/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.82324648; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/Scan_CC4 Scan_CC4 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -3864.38082608; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/Scan_Insertion2/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3864.40417162; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan/Relaxed Relaxed | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2026.87250877; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.85110507; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/Scan_CC2 Scan_CC2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -3864.41261725; 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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