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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/aromatics/ru/0001 ru-44S1-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -479.49337762; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ni/111 ni-39N3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -320.72556783; eV | |||
 | 14-Nov-2025 | Tc2OCl10_seplet | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -73.638849; eV | |||
 | 26-Aug-2025 | /semi_empirico/pm3/Cl2 opt_se-met_2Cl | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | PM3 | - | -42.60943634; Eh | |||
 | 26-Aug-2025 | /semi_empirico/pm3/SH2 opt_se-met_2SH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | PM3 | - | -34.10187297; Eh | |||
 | 26-Feb-2025 | /test_calculations/T50 Mo06O20_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -228.206943; eV | |||
 | 26-Feb-2025 | /test_calculations/T50 Mo07O23_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -261.155493; eV | |||
 | 26-Feb-2025 | /test_calculations/T100 Mo06O20_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -228.121006; eV | |||
 | 26-Feb-2025 | /test_calculations/T100 Mo04O13_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -147.268460; eV | |||
 | 26-Feb-2025 | /test_calculations/T100 Mo02O07_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -81.075965; eV |
Results 85191-85200 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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