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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jul-2020 | rol3_BrCH2-Pt-Br-H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -662.34390817; eV | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts Int_N_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -848.876635787; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts I_N_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -696.090842746; Eh | |||
 | 27-Jun-2023 | SP_tsZ-F5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1819.3574506; Eh | |||
 | 22-Feb-2020 | TSVII_VIII | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.28845798; Eh | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P1/Cd_sq_C4P2_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.35427954; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P1/Cd_sq_C4P2_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.93513645; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P1/Au_sq_C4P2_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.63189877; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P1/Co_sq_C4P2_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.57518146; eV | |||
 | 22-Feb-2020 | TSVII_VIII_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.1927065; Eh |
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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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