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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_H_I/Insertion/TS2/FAIL FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | 6-311G** | -2696.42776711; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Insertion/TS2/FAIL/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | 6-311G** | -2696.43078868; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq/FAIL/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | 6-31G* | -3177.95239751; Eh | ||||
25-Nov-2016 | /7_membered_lactone/Optimisations Reactants | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | - | -1111.18109227; Eh | ||||
25-Nov-2016 | /7_membered_lactone/Optimisations LT_proton_shift | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | - | -1109.99046817; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Insertion/TS2/FAIL FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | 6-311G** | -2872.51049382; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Poly/TS_p TS_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-311G** | -3481.37013907; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Reactants/Iodide Iodide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | - | -11.4927518707; Eh | ||||
17-Oct-2016 | /Reactants/Iodide Iodide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | - | -11.4927518707; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Reactants/Chloride Chloride | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | - | -15.0283281733; Eh |
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