Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2019 | TS3 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 2-May-2019 | TS2noa | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | - | -2756.80206454; 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 | |||
 | 2-May-2019 | INT3 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -3177.66599070; Eh | |||
 | 2-May-2019 | acid | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -420.822148679; Eh |
Results 11-20 of 31 (Search time: 0.001 seconds).
Discover
Calculation type