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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2025 | /Interlayer_Spacing/2Pd_cav L1_Inter | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -731.93541299; eV | |||
 | 3-Jul-2025 | TS(VI-S7)-NHC-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2430.10557036; Eh | |||
| 3-Jul-2025 | TS(VI-S8)-NHC-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2430.09999158; Eh | |||
| 3-Jul-2025 | TS(VI-S9)-NHC-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2430.09353459; Eh | |||
| 3-Jul-2025 | III-P-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2203.28209047; Eh | |||
| 3-Jul-2025 | IV-P-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2203.32845179; Eh | |||
| 3-Jul-2025 | II-P-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2203.27485052; Eh | |||
| 3-Jul-2025 | I-P-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2203.27197190; Eh | |||
 | 2-Dec-2025 | /Reaction_Pathway_on_Pdcav_Pd-pyPPC Ph_Br | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1056.74329239; eV | |||
 | 2-Dec-2025 | /Reaction_Pathway_on_Pdcav_Pd-pyPPC PhBr | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1069.43104398; eV |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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