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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/Poly/Int_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3178.78763403; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2868.95321016; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/Insertion/TS2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2696.49404773; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/RO/IC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2668.87247542; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/RO/TS/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2680.45858588; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Reactants/Iodide/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -11.5865849346; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Scans/Scan/Test Test | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -2868.28171125; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Extra/Break/Sum Sum | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3177.94414600; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Extra/ICp1 ICp1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3021.99232194; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Me_Cl/Insertion/Int3 Int3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3171.64014332; Eh |
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