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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2026 | /AsMoW As01Mo04W05O34-1H-iso-201606 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -14.38653909; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo04W07O39-0H-iso-201606 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.46561385; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/Cl opt_Cl | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Single point | DFT | aug-cc-pVTZ | -460.31048841; Eh | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo01O04-0H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 H5O2 | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 14-Nov-2025 | Tc2OCl8_2H2O_singlet | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -89.472859; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ni/111 ni-66S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -333.12083147; eV | |||
| 19-Mar-2026 | /AsMoW As01Mo07W04O39-3H-iso-14653491 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.28960342; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo07W04O39-2H-iso-14653491 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.29687087; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo08W04O40-0H-iso-731640 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.42244632; Eh |
Results 83931-83940 of 104124 (Search time: 0.053 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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