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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_Me_Cl/Poly/Dec_TS Dec_TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3481.39302030; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Insertion/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2872.53477824; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Poly/Dec_TS Dec_TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3182.28958988; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Insertion/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3171.63174610; Eh | ||||
17-Oct-2016 | /Monometallic/TS_p_ TS_p_ | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1999.14367630; Eh | ||||
17-Oct-2016 | /Initiation_Insertion/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1689.38236198; Eh | ||||
17-Oct-2016 | /Initiation_Insertion/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1689.36764585; Eh | ||||
17-Oct-2016 | /Monometallic/TS_p TS_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -1999.09927272; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/TS_chelate TS_chelate | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2868.95320962; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Insertion/Extra/TS_isom TS_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2868.96473334; Eh |
Results 21-30 of 61 (Search time: 0.002 seconds).