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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_Cl_I/Poly/Final_Product/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3488.51685850; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/RO/Int1/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2507.94953640; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Insertion/Int3/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3171.70381425; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Int_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3178.78763403; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Insertion/TS2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2696.49404773; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/RO/IC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2668.87247542; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/RO/TS/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2680.45858588; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Reactants/Iodide/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -11.5865849346; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/TS_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3178.76004847; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/RO/IC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2967.98390851; Eh |
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