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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/Poly/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3477.83610538; Eh | ||||
17-Oct-2016 | /Bimetallic/Carbonyl/TS_p TS_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3178.70363461; Eh | ||||
17-Oct-2016 | /Reactants/Catalyst Catalyst | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1179.50357834; Eh | ||||
17-Oct-2016 | /Initiation_Insertion/IC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1489.31030423; Eh | ||||
17-Oct-2016 | /Bimetallic/Carbonyl/Int_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3178.77816569; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/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/Poly/Dec_TS/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3182.34481400; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/Insertion/Int3 Int3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3168.06913561; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/Poly/IC_p IC_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3477.82195846; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/Reactants/CHO/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -309.728908968; Eh |
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