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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/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/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_Cl_I/Insertion/TS3/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.01312315; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Carbonate_2CO2 Carbonate_2CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3367.27346977; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Carbonate_2CO2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3367.33084314; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Extra/Break Break | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3177.92906569; 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/Break/Sum/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-31G* | -3177.92241249; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Extra/IC_p_isom IC_p_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3178.76516894; 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_Cl_I/Poly/Extra/ICp1/Next Next | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3177.95534390; 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/Final_Product Final_Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3488.46269455; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Final_Product/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3488.51685850; 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_Cl_I/Poly/IC_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3178.78182899; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Int_p Int_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3178.72789151; Eh | ||||
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/Poly/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3178.73330491; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Product/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3178.78844146; Eh |