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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/TS_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3178.76004847; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/RO/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2668.84515232; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/Insertion/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2696.43222356; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Me_Cl/RO/IC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2967.98390851; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Me_Cl/RO/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2967.96626217; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Reactants/Iodide Iodide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | - | -11.4927518707; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Extra/ICp2 ICp2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3177.95465190; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Scans/Scan2 Scan2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3177.94262806; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/TS2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.01907915; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_Cl_I/Reactants/CAT/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1179.51994782; Eh |
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