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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_Cl/Reactants/Dimer/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2359.11264319; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/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_Cl_Cl/Reactants/Chloride/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -15.1389866070; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Int2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.03384722; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Int2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.02077179; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Int2_a/SOLV_Linear SOLV_Linear | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.02702407; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Carbonate_2CO2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3367.33084314; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/TS3/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.01312315; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/TS_isom/SOLV_TS SOLV_TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.02239732; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Int3/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.02910403; Eh |
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