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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Nov-2021 | imnno22nme2b3lyp | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* GENECP | -713.804210176; Eh | ||||
20-Nov-2021 | imnet2-oso3_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -699.4645993; Eh | ||||
20-Nov-2021 | imnpri2-incl2_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -1384.4018874; Eh | ||||
20-Nov-2021 | imnpri2-oso3_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -778.1041695; Eh | ||||
27-Jun-2022 | TSp-me-aco | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1103.3742851; Eh | ||||
27-Jun-2022 | TSm-me-aco | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1103.3752269; Eh | ||||
27-Jun-2022 | TSp-aco | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1237.8471301; Eh | ||||
27-Jun-2022 | TSp-nh3-gly | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1327.9958146; Eh | ||||
27-Jun-2022 | TSo-me-gly | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1311.4830562; Eh | ||||
27-Jun-2022 | TSp-tbu-gly | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1429.4827723; Eh |
Results 6091-6100 of 7358 (Search time: 0.008 seconds).