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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17-Oct-2016 | /Dimer/Al_Me_I/Poly/IC_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3477.87664043; Eh | ||||
| 17-Oct-2016 | /Dimer/Al_Me_I/Insertion/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3167.21444498; Eh | ||||
| 17-Oct-2016 | /Reactants/Catalyst/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1179.52091306; Eh | ||||
| 17-Oct-2016 | /Dimer/Al_Me_Cl/Reactants/Chloride/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -15.1389866070; Eh | ||||
| 17-Oct-2016 | /Cyclic_Carbonate/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -498.298945768; Eh | ||||
| 17-Oct-2016 | /Dimer/Al_Cl_Cl/Poly/Scans/Scan_isom Scan_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3177.93879761; Eh | ||||
| 17-Oct-2016 | /Dimer/Al_Me_I/Insertion/TS2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3168.11569806; Eh | ||||
| 17-Oct-2016 | /Bimetallic/Carbonyl/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1999.17070277; Eh | ||||
| 17-Oct-2016 | /Dimer/Al_Me_I/Poly/Product/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3477.89073195; Eh | ||||
| 17-Oct-2016 | /Dimer/Al_Me_I/Reactants/Dimer Dimer | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2658.21873942; 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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