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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/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_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_H_I/Insertion/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2696.43222356; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/RO/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2680.39220597; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/RO/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2983.05748402; Eh | ||||
30-Jan-2019 | /Solv_Opt/M06_2x/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311G** | -1690.50361890; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/TS_isom TS_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G** | -1690.95828039; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G** | -1502.36363016; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G** | -1690.95801828; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G** | -1690.95469869; Eh |
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