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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | Methyl_formanilide | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -439.990828453; Eh | ||||
18-Mar-2019 | Diphenylamide | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -631.568673208; Eh | ||||
18-Mar-2019 | Deprotonation_with_urea | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -474.720111130; Eh | ||||
18-Mar-2019 | FeH_(PNHP) | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -1606.86520449; Eh | ||||
18-Mar-2019 | Methyl_MePhenol | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -425.138318482; Eh | ||||
18-Mar-2019 | Triphenylguanidine | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -897.907573168; Eh | ||||
18-Mar-2019 | Concerted_ax_proton_transfer_with_methanol | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -517.754422400; Eh | ||||
18-Mar-2019 | Deprotonation_ax_with_formanilide | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -802.799014198; Eh | ||||
28-Apr-2020 | 2 | Garcia Melchor, Max | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.55268078; Eh |
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- 905 Gaussian