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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Mar-2019 | Protonation_ax_with_Methyl_formanilide | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -842.094823435; Eh | ||||
18-Mar-2019 | Deprotonation_with_trimethylphenol | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -674.685327185; Eh | ||||
18-Mar-2019 | Protonation_ax_with_triphenylguanidine | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -1300.01428451; Eh | ||||
18-Mar-2019 | Deprotonation_eq_with_Methyl_formanilide | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -842.085289019; Eh | ||||
18-Mar-2019 | TBD_assisted_protonation | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -1071.29395641; Eh | ||||
24-Jun-2019 | Mo-ts-15-1 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** GENECP | -1941.61020650; Eh | ||||
18-Mar-2019 | Concerted_proton_transfer_with_tbd | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -688.096622177; Eh | ||||
18-Mar-2019 | Direct_proton_transfer | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -249.493904735; Eh | ||||
18-Mar-2019 | Protonation_eq_with_triphenylguanidine | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -1300.01180888; Eh | ||||
18-Mar-2019 | Direct_ax_proton_transfer | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -402.048355060; Eh |
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