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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-May-2019 | cat4_TS4synsiB | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2766.58227054; Eh | ||||
2-May-2019 | cat4_TS4synsiA | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2766.58375490; Eh | ||||
2-May-2019 | TS4synsiA_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2679.0044468; Eh | ||||
2-May-2019 | cat7_TS4antire | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2370.60681964; Eh | ||||
2-May-2019 | cat10_TS4synsi_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -1861.5204005; Eh | ||||
2-May-2019 | TS4antireB_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2679.0083938; Eh | ||||
2-May-2019 | cat7_TS4synsi | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2370.59949309; Eh | ||||
2-May-2019 | TS4antireA | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2678.82754646; Eh | ||||
2-May-2019 | cat5_TS4synsiA_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2715.9030306; Eh | ||||
2-May-2019 | cat5_TS4synsiA | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2715.71556638; Eh |
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