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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Oct-2016 | /Cyclic_Carbonate/TS_CC/CO2_CHO_Copolymerization/TS_CC/SOLV/Int1/CC/Initiation_Insertion/Cyclic_Carbonate/CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1677.86150153; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/Insertion/Int2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3168.11671331; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/Reactants/Dimer/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2658.23692326; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/Insertion/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3168.06158164; Eh | ||||
17-Oct-2016 | /Cyclic_Carbonate/TS_CC TS_CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1689.36701892; Eh | ||||
17-Oct-2016 | /Bimetallic/IC_p IC_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3178.73139485; Eh | ||||
17-Oct-2016 | /Initiation_Insertion/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1489.29609576; Eh | ||||
17-Oct-2016 | /Initiation_Insertion/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1500.82494677; Eh | ||||
17-Oct-2016 | /Reactants/Iodide/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -11.5865849346; Eh | ||||
17-Oct-2016 | /Cyclic_Carbonate/TS_CC/CO2_CHO_Copolymerization/TS_CC/SOLV/Int1/CC/Initiation_Insertion/Cyclic_Carbonate/CC/IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1489.31030423; Eh |
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