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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/Int_p Int_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3006.19209497; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Insertion/TS2/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -2695.71124437; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/RO/Int1/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2979.57991846; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Insertion/TS2/FAIL/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | 6-311G** | -2696.43078868; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Reactants/CHO/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -309.728908968; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq/Fr Fr | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3178.70375075; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/TS_p_/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3178.77339186; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/IC_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3178.78182899; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Reactants/Dimer/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2359.11264319; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/RO/Int1/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2507.88551951; Eh |
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- 1035 Homogeneous catalysis
- 723 Alcohols
- 701 Aluminum
- 701 Cyclic carbonates
- 701 Epoxy-alcohols
- 701 Glycidol
- 701 IR spectroscopy
- 701 NMR spectroscopy
- 701 Reaction mechanisms
- 288 Copolymerization
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