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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/Insertion/Int2 Int2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3168.06117009; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Reactants/Dimer Dimer | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2658.21873942; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/Reactants/CAT CAT | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1179.50195175; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/Reactants/CO2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -188.537154122; Eh | ||||
17-Oct-2016 | /Reactants/CHO CHO | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -309.736011608; Eh | ||||
17-Oct-2016 | /Bimetallic/Insertion_2CO2/polycho/ts_isom/6_31G/prova3 prova3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-31G* | -2187.11742392; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/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_I/Insertion/TS3/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3168.06172268; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Poly/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3182.30485123; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/Reactants/CAT/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1179.51994782; Eh |
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