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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-May-2025 | 7_m06 | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | GENECP | -2462.1767831; Eh | |||
 | 20-May-2025 | 7_bmk | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | GENECP | -2460.6586689; Eh | |||
 | 20-May-2025 | 9_wb97xd | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | GENECP | -2992.2721651; Eh | |||
 | 20-May-2025 | 9_m062x | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | GENECP | -2991.5535623; Eh | |||
 | 20-May-2025 | 9_m06 | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | GENECP | -2991.499959; Eh | |||
 | 20-May-2025 | PhI_b3lyp | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -529.539731135; Eh | |||
 | 20-May-2025 | PhI_bp86 | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | GENECP | -529.574435; Eh | |||
 | 20-May-2025 | PhI_dplno | Arranz, Isabel | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -526.85062838; Eh | |||
 | 20-May-2025 | PhI_bmk | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | GENECP | -528.2672003; Eh | |||
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Rh/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -515.16927986; eV |
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
- 529 Copper
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- 327 Photocatalysis
- 322 Halides
- 322 Nickel
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- 294 Imine Condensation
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