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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jun-2019 | Mo-ts-11-12 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** GENECP | -2381.62157068; Eh | ||||
24-Jun-2019 | Hydride_transfer | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** GENECP | -1940.40828088; Eh | ||||
18-Mar-2019 | Protonation_with_diisopropyl-methylphenol | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -831.822106502; Eh | ||||
18-Mar-2019 | Protonation_with_triphenylguanidine | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -1147.46157554; 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 | Concerted_ax_proton_transfer_with_tbd | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -840.650658407; 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 | Protonation_eq_with_Methyl_formanilide | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -842.090388084; 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 | ||||
18-Mar-2019 | Deprotonation_with_formanilide | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -650.245134773; Eh |
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