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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_Cl_I/Insertion/Extra/Scans/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -2868.25242028; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Me_I/Insertion/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3167.21444498; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Me_Cl/RO/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2983.05748402; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Poly/IC_p IC_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3178.72790573; 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 | /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 | /Initiation_Insertion/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1500.82494677; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/Reactants/Iodide Iodide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | - | -11.4927518707; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Me_Cl/Poly/Int_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3481.45762605; 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 |
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- 989 Carbon dioxide fixation
- 989 Homogeneous catalysis
- 701 Alcohols
- 701 Aluminum
- 701 Cyclic carbonates
- 701 Epoxy-alcohols
- 701 Glycidol
- 701 IR spectroscopy
- 701 NMR spectroscopy
- 701 Reaction mechanisms
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