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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Sep-2016 | /Cs8_Ta6 Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1933.68759278; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_I/Poly/TS_p TS_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3178.70340236; 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 | ||||
25-Nov-2016 | /7_membered_lactone/Optimisations TS_1 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | - | -1111.13825847; Eh | ||||
19-Sep-2016 | /Cs1_Ta6 Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1792.83021916; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Optimisations TS_2 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization TS | RM06 | - | -1032.59178744; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Optimisations TS1 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | - | -1032.55983480; Eh | ||||
25-Nov-2016 | /7_membered_lactone/Optimisations TS_2 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | - | -1111.17772850; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_Cl/Insertion/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3171.63059515; 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 |
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