Browsing by Author García, Cristina
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Feb-2020 | 1a | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -697.981886190; Eh | ||||
22-Feb-2020 | 1a_ax | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -697.979799219; Eh | ||||
22-Feb-2020 | 1a_ax_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -698.1454749; Eh | ||||
22-Feb-2020 | 1a_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -698.1478887; Eh | ||||
22-Feb-2020 | 2a | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -388.521858827; Eh | ||||
22-Feb-2020 | 2a_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -388.6199957; 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 | A | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3720.01333334; Eh | ||||
22-Feb-2020 | A_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3721.0549499; 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 | cis_3a | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -736.311098795; Eh | ||||
22-Feb-2020 | cis_3a_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -736.4879749; Eh | ||||
22-Feb-2020 | cis_5 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -582.459850766; Eh | ||||
22-Feb-2020 | cis_5_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -582.5945572; Eh | ||||
22-Feb-2020 | cis_6 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -657.463720412; Eh | ||||
22-Feb-2020 | cis_6_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -657.6206973; Eh | ||||
22-Feb-2020 | cyclohexene | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -234.674884502; Eh | ||||
22-Feb-2020 | cyclohexene_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -234.7305323; Eh |