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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/Insertion/Int3 Int3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2872.53832048; Eh | ||||
17-Oct-2016 | /Monometallic/IC_p IC_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1999.14258026; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Insertion/TS2/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2872.53560904; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Reactants/CAT CAT | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1329.07388997; Eh | ||||
17-Oct-2016 | /Monometallic/Int_p Int_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1999.13875041; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/RO/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2668.84515232; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Reactants/CHO CHO | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -309.725460839; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Reactants/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -188.535124368; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Ensemble Ensemble | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2868.94731123; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Int2 Int2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2868.97720251; Eh |
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