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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Nov-2020 | Co-OH2_-4_1 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3910.83437402; Eh | |||
 | 20-Nov-2020 | Co-OH_-5_1 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3910.37073060; Eh | |||
 | 28-Jan-2023 | H2O | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) | -76.4197374080; Eh | |||
 | 28-Jan-2023 | H2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) | -1.17853930089; Eh | |||
 | 13-May-2025 | CH4 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -40.5175777784; Eh | |||
 | 13-May-2025 | MECP4-5_singlet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-31G(D) GENECP | -2315.99477200; Eh | |||
 | 13-May-2025 | TS3-5_singlet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D) GENECP | -2315.98196011; Eh | |||
 | 13-May-2025 | Int5N_singlet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D) GENECP | -2316.11924494; Eh | |||
 | 13-May-2025 | Int5O_singlet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D) GENECP | -2316.12064088; Eh | |||
 | 13-May-2025 | product_methane_amination | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D) GENECP | -406.138950282; Eh |
Results 1-10 of 45 (Search time: 0.0 seconds).