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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-May-2025 | ibInt4N_triplet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) GENECP | -2433.97492785; Eh | |||
| 13-May-2025 | ibInt4ON_oss | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) GENECP | -2433.979881; Eh | |||
| 13-May-2025 | ibInt4ON_triplet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) GENECP | -2433.97990162; Eh | |||
| 13-May-2025 | ibInt5N_singlet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D) GENECP | -2434.08096968; Eh | |||
| 13-May-2025 | ibInt5O_singlet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D) GENECP | -2434.08121344; Eh | |||
| 13-May-2025 | ibMECP4-5_singlet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-31G(D) GENECP | -2433.97278832; Eh | |||
| 13-May-2025 | ibMECP4-5_triplet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) GENECP | -2433.97273675; Eh | |||
| 13-May-2025 | ibTS3-4N_triplet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D) GENECP | -2433.95484148; Eh | |||
| 13-May-2025 | ibTS3-4ON_triplet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) GENECP | -2433.95172595; Eh | |||
| 13-May-2025 | ibTS3-5_singlet_MIN | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D) GENECP | -2433.95907259; Eh | |||
| 1-Feb-2017 | /Ih(7)-C80 Sc3N@Ih(7)-C80H6 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -27.47416130; Eh | |||
| 1-Feb-2017 | /Ih-C60 Ca@Ih-C60Cl | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.34579728; Eh | |||
| 1-Feb-2017 | /Ih-C60 Ih-C60F | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.30153198; Eh | |||
| 1-Feb-2017 | /Ih-C60 Ih-C60H2 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.46342343; Eh | |||
| 1-Feb-2017 | /Ih-C60 Sr@Ih-C60Cl | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.34671925; Eh | |||
| 13-May-2025 | iHCH33 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -158.467606919; Eh | |||
| 13-May-2025 | Int0 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D) GENECP | -2042.73675944; Eh | |||
| 13-May-2025 | Int1_singlet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D) GENECP | -1909.93813070; Eh | |||
| 13-May-2025 | Int2N_singlet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D) GENECP | -2385.01380909; Eh | |||
| 13-May-2025 | Int2O_singlet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D) GENECP | -2385.01050323; Eh |