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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Feb-2020 | TSXIX_XX_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -2982.3045546; Eh | ||||
22-Feb-2020 | TSXIX_XX | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2981.42319484; Eh | ||||
22-Feb-2020 | XIII_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.2283044; Eh | ||||
22-Feb-2020 | TSXXI_XXII | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2906.41343448; Eh | ||||
22-Feb-2020 | IX | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.32105072; Eh | ||||
22-Feb-2020 | TSXXI_XXII_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -2907.2776864; Eh | ||||
22-Feb-2020 | IX_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.2202819; Eh | ||||
22-Feb-2020 | XVIII | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2981.42785030; Eh | ||||
22-Feb-2020 | XVIII_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -2982.311346; Eh | ||||
22-Feb-2020 | IV_star | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3021.96753334; Eh |
Results 21-30 of 116 (Search time: 0.001 seconds).