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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/Chloride Chloride | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | - | -15.0283281733; 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_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/CHO/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -309.728908968; 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_Cl/Reactants/CO2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -188.537154122; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Reactants/Dimer Dimer | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2359.08115893; Eh | ||||
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/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/RO/IC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2668.87247542; 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_Cl_Cl/RO/Int1/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2684.04998925; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/RO/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2683.95097062; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/RO/TS/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2684.01889045; 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 | ||||
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/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/Insertion/Extra/Int2_b Int2_b | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2868.96804574; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Int2_b/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.02910866; Eh |