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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/Insertion/TS2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.01907915; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Reactants/CAT/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1179.51994782; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Insertion/Int3/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2696.50326953; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/RO/TS/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2983.12648255; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Reactants/CO2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -188.537154122; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Int2_b/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.02910866; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/RO/Int1/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2983.15044858; Eh |
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