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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 As01Mo07W04O39-1H-iso-15984060 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.29954102; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo09W03O40-1H-iso-130727673 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.29976677; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo09W03O40-0H-iso-409104 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.36087174; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo04W05O31-2H-iso-24 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -12.66127924; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz_s_dispersao/intermediario_O opt_intermediario_O | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization Minimum | DFT | cc-pvtz | -2556.68168034; Eh | |||
 | 26-Aug-2025 | /bases/cc_pvtz_d3bj/OH2 opt_se-met_2OH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization Minimum | DFT | cc-pvtz | -2633.15487240; Eh | |||
 | 26-Feb-2025 | /test_calculations/T150 Mo07O23_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -260.963976; eV | |||
 | 26-Feb-2025 | /test_calculations/T150 Mo04O13_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -147.236546; eV | |||
 | 26-Feb-2025 | /test_calculations/T150 Mo06O20_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -228.014234; eV | |||
 | 26-Feb-2025 | /test_calculations/T200 Mo01O04_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -47.348639; eV |
Results 85181-85190 of 104079 (Search time: 0.049 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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