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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 Int_1 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -1111.16076082; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Solvated_Single_points Product | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1032.62626599; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Optimisations Reactants | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -1032.59863478; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Optimisations Linear_Transit_ | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Minimum | RM06 | - | -1070.75365588; 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_2 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1111.20468322; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Solvated_Single_points Int_1 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1032.60542923; 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 | /Gamma_butirolactone/Optimisations Int_3 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -1032.58751681; Eh | ||||
25-Nov-2016 | /7_membered_lactone/Optimisations Int_3 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -1111.18077005; Eh |
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