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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Feb-2020 | IV_star_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3022.8539781; Eh | ||||
22-Feb-2020 | XV | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.30866665; Eh | ||||
22-Feb-2020 | TS1Aeq_S1eq_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -698.1287827; Eh | ||||
22-Feb-2020 | XIII | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.32677951; Eh | ||||
22-Feb-2020 | XX | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2981.47287932; Eh | ||||
22-Feb-2020 | TStransVI_VIII | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.27161517; Eh | ||||
22-Feb-2020 | TS1Aeq_S1eq | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D,P) GENECP | -697.966174428; Eh | ||||
22-Feb-2020 | XV_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.2116815; Eh | ||||
22-Feb-2020 | XX_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -2982.35044; Eh | ||||
22-Feb-2020 | TStransVI_VIII_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.1746719; Eh |
Results 31-40 of 398 (Search time: 0.0 seconds).