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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/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/Insertion/TS2/FAIL FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | 6-311G** | -3171.60908992; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Reactants/Chloride Chloride | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | - | -15.0283281733; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-31G* | -3177.92202572; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Scans/Scan/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-31G* | -3177.86857681; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq/FAIL/Opt2 Opt2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | 6-31G* | -3177.95455581; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Extra/Break/Sum/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-31G* | -3177.92241249; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq/FAIL FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-31G* | -3177.92698911; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Reactants/Iodide Iodide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | - | -11.4927518707; Eh |
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