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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2025 | /MechanismB_Bromide I6-B | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -3046.90667817; Eh | |||
| 20-Mar-2025 | /MechanismB_Bromide I7 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1802.73319223; Eh | |||
| 20-Mar-2025 | /MechanismB_Bromide TS2B | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -3046.90301895; Eh | |||
| 20-Mar-2025 | /MechanismB_Bromide TS3B | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -3046.90434709; Eh | |||
| 13-May-2025 | MECP3N_singlet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-31G(D) GENECP | -2275.46631366; Eh | |||
| 13-May-2025 | MECP3N_triplet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) GENECP | -2275.46631495; Eh | |||
| 13-May-2025 | MECP3ON_singlet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-31G(D) GENECP | -2275.47164293; Eh | |||
| 13-May-2025 | MECP3ON_triplet | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) GENECP | -2275.47162341; 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 | |||
 | 9-Jun-2025 | meim | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -266.019549923; Eh | |||
 | 13-Jul-2022 | MeO | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -115.226460871; Eh | |||
 | 13-Jul-2022 | MeOBpin | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -526.628512911; Eh | |||
 | 13-Jul-2022 | MeOH | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -115.763445985; Eh | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu-bulk | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -14.91582121; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu-bulk-10 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -14.75103038; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu-bulk-15 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -14.57150515; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu-bulk-2 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -14.91195242; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu-bulk-3 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -14.90262965; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu-bulk-4 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -14.88984444; eV | |||
 | 1-Mar-2024 | /Metal_structures/Cu_structures Cu-bulk-5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -14.87387585; eV |