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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_Cl/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_Cl_Cl/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_Cl/RO/Int1 Int1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2683.99450704; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/RO/Int1/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2684.04998925; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/RO/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2683.95097062; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/RO/TS/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2684.01889045; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Ensemble Ensemble | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2868.94731123; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Int2 Int2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2868.97720251; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Int2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.03384722; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Int2_a/SOLV_Linear SOLV_Linear | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.02702407; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Int2_b Int2_b | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2868.96804574; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Int2_b/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.02910866; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Int2_chelate Int2_chelate | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2868.98335598; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/QST3 QST3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-31G* | -2868.27300162; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Scans/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -2868.25242028; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Scans/Scan/Close Close | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -2868.27353454; 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/Insertion/Extra/Scans/Scan2/Decoordination Decoordination | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -2868.26396992; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Scans/Scan2/Tests 2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-31G* | -2868.26391284; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/Scans/Scan2/Tests 3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-31G* | -2868.26391288; Eh |