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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/Insertion/Int2 Int2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2696.44016419; Eh | ||||
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_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_H_I/RO/Int1/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2507.88551951; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/RO/Int1 Int1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2983.09480520; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/RO/Int1 Int1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2979.52552732; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Extra/Break Break | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3177.92906569; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/RO/Int1 Int1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2680.42491034; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Insertion/TS2/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3171.63103854; Eh |
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Subject
- 569 Carbon dioxide fixation
- 424 Alcohols
- 424 Aluminum
- 424 Cyclic carbonates
- 424 Epoxy-alcohols
- 424 Glycidol
- 424 IR spectroscopy
- 424 NMR spectroscopy
- 424 Reaction mechanisms
- 165 Nickel
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