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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/Reactants/Iodide/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -11.5865849346; 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_H_I/Reactants/Dimer/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2186.59011526; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/Poly/Product/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3006.20208632; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/Insertion/Int3 Int3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2696.43234437; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/Poly/Dec_TS/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3006.24812290; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/Poly/IC_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3006.25938288; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/Reactants/Dimer Dimer | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2186.56742925; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/RO/Int1 Int1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2507.88706030; Eh | |||
![]() | 17-Oct-2016 | /Dimer/Al_H_I/RO/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2496.33088971; Eh |
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