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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Feb-2022 | /model_system TS-FGlact | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -2638.4959369; Eh | ||||
15-Feb-2022 | /model_system TS-EFlact | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -2638.5077286; Eh | ||||
15-Feb-2022 | /model_system TS-BC | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -3141.5184807; Eh | ||||
15-Feb-2022 | /model_system Flact | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -2638.5101802; Eh | ||||
15-Feb-2022 | /model_system B | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -3141.5444712; Eh | ||||
15-Feb-2022 | /model_system C | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -3141.542639; Eh | ||||
15-Feb-2022 | /model_system styrene | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -503.019459; Eh | ||||
15-Feb-2022 | /model_system TS-HLlact | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -2717.1337025; Eh | ||||
15-Feb-2022 | /model_system Llact | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -2717.149328; Eh | ||||
15-Feb-2022 | /model_system lactone | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -658.143288; Eh |
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