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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-May-2019 | INT9 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -3101.24187895; Eh | ||||
2-May-2019 | reactant_S | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -731.867010301; Eh | ||||
2-May-2019 | INT10 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -3177.67635251; Eh | ||||
2-May-2019 | INT3noa | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -2756.80792841; Eh | ||||
2-May-2019 | INT5 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -3101.23415469; Eh | ||||
2-May-2019 | H2O | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -76.4089533236; Eh | ||||
2-May-2019 | INT5noa | Besora, Maria | Gaussian; 09; AM64L-G09RevB.01 | Geometry optimization Minimum | RB3LYP | - | -2680.39005809; Eh | ||||
2-May-2019 | INT1 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -3177.65954179; Eh | ||||
2-May-2019 | catalyst_H2O | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -2024.97317164; Eh | ||||
2-May-2019 | INT2 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -3177.67387630; Eh |
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