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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Feb-2025 | /test_calculations/T100 Mo01O04_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -47.452604; eV | |||
 | 26-Feb-2025 | /test_calculations/T50 Mo04O13_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -147.293518; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ni/111 ni-49N7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -329.39282380; eV | |||
 | 27-Aug-2025 | /opt/SH2_novo cys-sh2 | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization Minimum | DFT | 6-311+g(d) | -3923.97697320; Eh | |||
 | 26-Feb-2025 | /test_calculations/T25 Mo06O20_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -228.242097; eV | |||
 | 26-Feb-2025 | /test_calculations/T25 Mo02O07_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -81.117356; eV | |||
 | 26-Feb-2025 | /test_calculations/T25 Mo07O23_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -261.190629; eV | |||
 | 26-Feb-2025 | /test_calculations/T25 Mo04O13_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -147.305139; eV | |||
 | 26-Feb-2025 | /test_calculations/T25 Mo01O04_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -47.503963; eV | |||
 | 14-Nov-2025 | Na2O76Si2Tc2W20_singlet | Hosseini, Farzaneh | AMS; 2023.101; r111868 | Geometry optimization | PBE | - | -888.898547; eV |
Results 85201-85210 of 104079 (Search time: 0.05 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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