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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 | ||||
25-Nov-2016 | /7_membered_lactone/Optimisations Reactants | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | - | -1111.18109227; Eh | ||||
25-Nov-2016 | /7_membered_lactone/Optimisations LT_proton_shift | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | - | -1109.99046817; Eh |
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