Browsing by Author Besora, Maria
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Jul-2020 | 1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GENECP | -2096.40853780; Eh | ||||
2-May-2019 | acid | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -420.822148679; Eh | ||||
2-May-2019 | acid_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM06 | - | -420.5522016; Eh | ||||
30-Aug-2018 | aniline | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31g(d) | -287.606134639; Eh | ||||
30-Aug-2018 | benzylalcohol | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31g(d) | -346.771318955; Eh | ||||
2-May-2019 | cat10_TS4antire | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -1861.37078594; Eh | ||||
2-May-2019 | cat10_TS4antire_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -1861.5212104; Eh | ||||
2-May-2019 | cat10_TS4synsi | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -1861.37034077; Eh | ||||
2-May-2019 | cat10_TS4synsi_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -1861.5204005; Eh | ||||
2-May-2019 | cat4_TS4antireA | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2766.59152775; Eh | ||||
2-May-2019 | cat4_TS4antireA_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2766.7750918; Eh | ||||
2-May-2019 | cat4_TS4antireB | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2766.58923183; Eh | ||||
2-May-2019 | cat4_TS4antireB_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2766.7752881; Eh | ||||
2-May-2019 | cat4_TS4synsiA | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2766.58375490; Eh | ||||
2-May-2019 | cat4_TS4synsiA_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2766.7696582; Eh | ||||
2-May-2019 | cat4_TS4synsiB | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2766.58227054; Eh | ||||
2-May-2019 | cat4_TS4synsiB_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2766.7700206; Eh | ||||
2-May-2019 | cat5_TS4antireA | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2715.72448304; Eh | ||||
2-May-2019 | cat5_TS4antireA_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2715.9075508; Eh | ||||
2-May-2019 | cat5_TS4antireB | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2715.72354807; Eh |