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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Oct-2018 | 7_5_b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1304.68222857; Eh | ||||
25-Nov-2016 | /7_membered_lactone/Optimisations Int_1 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -1111.16076082; 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 Int_3 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -1111.18077005; Eh | ||||
25-Nov-2016 | /7_membered_lactone/Optimisations LT_proton_shift | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | - | -1109.99046817; Eh | ||||
25-Nov-2016 | /7_membered_lactone/Optimisations Product | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -1111.19007602; 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 TS_1 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | - | -1111.13825847; 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/Solvated_Single_points Int_1 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1111.18662076; 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 Int_3 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1111.20927227; 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 Reactants | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1111.20659512; 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/Solvated_Single_points TS_2 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1111.20468322; Eh | ||||
26-Apr-2017 | 7a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -1234.68129499; Eh | ||||
26-Apr-2017 | 7b | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d); LANL2DZ | -2268.16775666; Eh | ||||
21-Feb-2022 | 7c | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* GENECP | -890.035792304; Eh | ||||
21-Feb-2022 | 7j | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* LANL2DZ GENECP | -904.423049858; Eh |