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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/Reactants/CHO CHO | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -309.725460839; 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 | |||
![]() | 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_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/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/Poly/Final_Product Final_Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3488.46269455; Eh |
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