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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-May-2019 | cat7_TS4antire_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2370.7709949; Eh | ||||
2-May-2019 | TS4synsiB | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2678.81326931; Eh | ||||
2-May-2019 | TS4antireB | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2678.82527534; Eh | ||||
2-May-2019 | cat8_TS4antireA_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -1935.552666; Eh | ||||
2-May-2019 | cat7_TS4synsi_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2370.7666531; Eh | ||||
2-May-2019 | cat10_TS4antire_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -1861.5212104; Eh | ||||
2-May-2019 | cat8_TS4antireA | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -1935.39076685; Eh | ||||
2-May-2019 | cat10_TS4antire | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -1861.37078594; Eh | ||||
2-May-2019 | cat8_TS4antireB_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -1935.5504135; Eh | ||||
2-May-2019 | cat8_TS4synsiA_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -1935.5476735; Eh |
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