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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/TS2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2872.58979787; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Insertion/TS3/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3171.69052920; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Poly/TS_p TS_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3182.27474023; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Poly/Int_p Int_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3481.39914022; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Poly/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3481.40751989; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Poly/Product/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3006.26477369; Eh | ||||
17-Oct-2016 | /Initiation_Insertion/Int1 Int1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1500.85161887; Eh | ||||
17-Oct-2016 | /Monometallic/TS_p_/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1999.20080559; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_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_H_I/Reactants/Iodide/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -11.5865849346; Eh |
Results 51-60 of 288 (Search time: 0.001 seconds).