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. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Feb-2020 | X | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.32443088; Eh | ||||
22-Feb-2020 | X_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.2219364; Eh | ||||
22-Feb-2020 | B | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3101.08521231; Eh | ||||
22-Feb-2020 | B_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3102.0009228; Eh | ||||
22-Feb-2020 | 4 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -620.575263942; Eh | ||||
22-Feb-2020 | 4_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -620.7222223; Eh | ||||
22-Feb-2020 | V | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3021.98855971; Eh | ||||
22-Feb-2020 | V_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3022.8770152; Eh | ||||
22-Feb-2020 | A_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3721.0549499; Eh | ||||
22-Feb-2020 | TSXII_XVI | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.27316262; Eh |
Results 1-10 of 398 (Search time: 0.001 seconds).