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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Oct-2016 | /Bimetallic/Carbonyl/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1999.17070277; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/Reactants/Dimer Dimer | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2658.21873942; Eh | ||||
17-Oct-2016 | /Reactants/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -188.535124380; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Poly/Scans/Scan2 Scan2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3177.94262806; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Insertion/Int2 Int2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2872.53833084; Eh | ||||
17-Oct-2016 | /Initiation_Insertion/Int3 Int3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1689.38427670; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Poly/Int_p Int_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3182.29929015; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/RO/Int1 Int1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2683.99450704; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Poly/Scans/Scan_isom Scan_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3177.93879761; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Poly/IC_p IC_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3481.39319355; Eh |
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