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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-May-2019 | H2O | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -76.4089533236; Eh | ||||
2-May-2019 | TS3noa_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -2679.5831148; Eh | ||||
2-May-2019 | INT5noa_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -2679.6112315; Eh | ||||
2-May-2019 | INT12_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -3176.75125; Eh | ||||
2-May-2019 | INT1_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -3176.7435794; 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 | INT3_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -3176.7381856; Eh | ||||
2-May-2019 | INT2_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -3176.7438689; Eh |
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