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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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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