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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Mar-2019 | Fe_(PNP) | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -1605.65355412; Eh | ||||
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 | Protonation_ax_with_formanilide | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -802.804636767; 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_with_methylformanilide | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -689.540080844; Eh | ||||
18-Mar-2019 | Deprotonation_with_methylformanilide | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -689.534610348; Eh | ||||
18-Mar-2019 | Urea | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -225.176236451; Eh | ||||
18-Mar-2019 | Methyl_tBuPhenol | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -660.828368903; Eh | ||||
18-Mar-2019 | Formanilide | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -400.696773606; 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 |
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- 60 Amides
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