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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-May-2019 | TS2_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -3176.7293936; Eh | ||||
2-May-2019 | product_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -731.6337779; Eh | ||||
2-May-2019 | INT6_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -2679.6157577; Eh | ||||
2-May-2019 | INT6 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -2680.39011836; Eh | ||||
2-May-2019 | product | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -731.864000668; Eh | ||||
2-May-2019 | INT7 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | -2680.40031510; Eh | ||||
2-May-2019 | TS2noa_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -2756.0141772; Eh | ||||
2-May-2019 | INT11 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -3177.68819147; Eh | ||||
2-May-2019 | INT4noa_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -2679.6154596; Eh | ||||
2-May-2019 | INT4noa | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -2680.38656520; Eh |
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