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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-May-2019 | cat5_TS4antireB_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2715.9072865; Eh | ||||
2-May-2019 | cat5_TS4synsiB_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2715.8994053; Eh | ||||
2-May-2019 | cat5_TS4synsiB | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2715.71374401; Eh | ||||
2-May-2019 | cat5_TS4antireB | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2715.72354807; Eh | ||||
2-May-2019 | cat9_TS4antireB_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2601.6665981; Eh | ||||
2-May-2019 | cat9_TS4antireA_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2601.6639433; Eh | ||||
2-May-2019 | cat9_TS4antireA | Besora, Maria | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization TS | RB97D | - | -2601.48692006; Eh | ||||
2-May-2019 | cat9_TS4synsiB_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2601.6601937; Eh | ||||
2-May-2019 | cat4_TS4antireA_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2766.7750918; Eh | ||||
2-May-2019 | cat9_TS4synsiA_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2601.6595691; Eh |
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