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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Oct-2016 | /Initiation_Insertion/Int3/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -1689.43986244; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Poly/Scans/Scan2/Sum Sum | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G* | -3177.93054392; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Poly/TS_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3182.33182575; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Insertion/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2872.52326099; Eh | ||||
17-Oct-2016 | /Initiation_Insertion/Int2 Int2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1689.38273531; Eh | ||||
17-Oct-2016 | /Monometallic/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -1999.14769364; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Insertion/TS2/FAIL FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | 6-311G** | -2872.51049382; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Reactants/CHO CHO | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -309.725460839; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Poly/TS_p TS_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-311G** | -3481.37013907; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Insertion/Int2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2872.59285755; Eh |
Results 41-50 of 288 (Search time: 0.002 seconds).