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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 | INT4_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -3100.3282563; Eh | |||
 | 2-May-2019 | TS5_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -3176.7438073; Eh | |||
 | 2-May-2019 | TS6 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | - | -3177.65375734; Eh | |||
 | 2-May-2019 | reactant_S_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -731.6209519; Eh | |||
 | 2-May-2019 | TS1_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -3176.7359402; Eh | |||
 | 2-May-2019 | INT7_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -2679.6219898; Eh | |||
 | 2-May-2019 | INT8_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -2679.6268363; Eh | |||
 | 2-May-2019 | INT9 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -3101.24187895; Eh |
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