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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jan-2022 | ErCeEr | Garay Ruiz, Diego | ADF; 2019 | Geometry optimization | BP86 | TZP; DZP | - | |||
 | 4-Jan-2022 | YbCeYb | Garay Ruiz, Diego | ADF; 2019 | Geometry optimization | BP86 | TZP; DZP | - | |||
 | 4-Jan-2022 | LuLuLu | Garay Ruiz, Diego | ADF; 2019 | Geometry optimization | BP86 | TZP; DZP | - | |||
 | 30-Apr-2019 | TS_c6-c7-Cl | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2858.5575673; Eh | |||
 | 30-Apr-2019 | c2_Cl | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2858.594255; Eh | |||
 | 30-Apr-2019 | c7_Cl | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2397.715996; Eh | |||
 | 30-Apr-2019 | c6-Cl | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2398.3741797; Eh | |||
 | 19-Mar-2026 | /Nb Nb01O05-5H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -2.43911304; Eh | |||
 | 12-Feb-2019 | sa-AgAu-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -126.08524327; eV | |||
 | 12-Feb-2019 | sa-AgCd-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -123.78857640; eV |
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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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