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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_H_I/Poly/IC_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3006.25938288; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Reactants/CO2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -188.537154122; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Reactants/CAT/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1093.26408702; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Poly/IC_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3481.44862458; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/Poly/TS_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3477.85550037; 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_Me_I/Reactants/CO2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -188.537154122; 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 | ||||
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 |
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