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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/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/Int2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2869.02077179; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2868.96548881; 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/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/Scan_chelate/Sum Sum | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -2868.25614846; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-31G* | -3177.92202572; 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/Scans/Scan/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-31G* | -3177.86857681; 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 |
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