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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2026 | /PW P01W09O31-1H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -13.10479875; Eh | |||
 | 6-Sep-2024 | /BP86/Mo Mo36O128_32H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/Mo Mo36O128_33H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 25-Jun-2024 | /Intermediates/Pd/100 S_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Pt/100 O_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 7-Mar-2024 | SP_m4Aa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -463.1160271; Eh | |||
 | 7-Mar-2024 | SP_m4Ae | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -463.116182; Eh | |||
 | 7-Mar-2024 | pm4Cb2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -463.363993793; Eh | |||
 | 7-Mar-2024 | pm6 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -694.840762839; Eh | |||
 | 14-Jun-2024 | /NEBs Cu100_0_33ML-CO_B-CO_B-3-ts | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | - |
Results 53551-53560 of 104126 (Search time: 0.033 seconds).
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Subject
- 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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