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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | /Gamma_butirolactone/Optimisations TS_1_after | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -1032.58223622; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Solvated_Single_points Int_2 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1111.18566061; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Solvated_Single_points Product | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevC.01 | Single point Structure | RM06 | - | -1111.21456735; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Solvated_Single_points TS_1 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1111.16962197; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Optimisations Int_2 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Minimum | RM06 | - | -1111.15536132; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Optimisations TS_2 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | - | -1111.17772850; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M06/Reactants/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -76.4160181986; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M06/Reactants/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -188.556591411; Eh |
Results 21-30 of 34 (Search time: 0.002 seconds).