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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2025 | /bases/cc_pvtz_d3bj/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/aug_cc_pvtz/H2O opt_H2O | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization Minimum | DFT | aug-cc-pvtz | -76.46606501; Eh | |||
 | 26-Feb-2025 | /test_calculations/T250 Mo04O13_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -147.136347; eV | |||
 | 26-Feb-2025 | /test_calculations/T200 Mo07O23_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -260.827705; eV | |||
 | 26-Feb-2025 | /test_calculations/T250 Mo02O07_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -80.928340; eV | |||
 | 26-Feb-2025 | /test_calculations/T200 Mo04O13_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -147.193135; eV | |||
 | 26-Feb-2025 | /test_calculations/T200 Mo06O20_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -227.876662; eV | |||
 | 26-Feb-2025 | /test_calculations/T250 Mo01O04_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -47.269975; eV | |||
 | 26-Feb-2025 | /test_calculations/T200 Mo02O07_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -80.991923; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/rh/111 rh-8a02-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -445.42515436; eV |
Results 83941-83950 of 104124 (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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