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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2023 | /Adsorptions/In₆O₇-Pd/CO-In₆O₇-Pd-configurations CO-In₆O₇-Pd-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -577.10443666; eV | |||
 | 26-Mar-2024 | SP_L1TSA6exo | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1748.1562577; Eh | |||
| 26-Mar-2024 | SP_L1TSA4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1748.1308348; Eh | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂/H₂-In₆O₇-InPd₂ H₂-In₆O₇-InPd₂-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -515.71905887; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂/H₂-In₆O₇-InPd₂ H₂-In₆O₇-InPd₂-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -515.51990043; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂/CO-In₆O₇-InPd₂ CO-In₆O₇-InPd₂-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -522.55874515; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂/CO-In₆O₇-InPd₂ CO-In₆O₇-InPd₂-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -522.85445049; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂/CO-In₆O₇-InPd₂ CO-In₆O₇-InPd₂-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -522.95778458; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂/CO-In₆O₇-InPd₂ CO-In₆O₇-InPd₂-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -522.27432161; eV | |||
 | 31-Jul-2023 | /N_carbons/sq_C5N2_d2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.12601299; 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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