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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Sep-2025 | TMPH | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -409.199248635; Eh | |||
 | 10-Sep-2025 | Cl_sub | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -809.822888183; Eh | |||
 | 6-Sep-2024 | /BP86/PMo P01Mo05O19-2H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/PMo P01Mo09O34-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/PMo P01Mo00O04-3H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Mo Mo02O10-7H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /BP86/PMo P00Mo03O09-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 16-Jan-2026 | /FG_dataset/group3N/cd/0001 cd-39N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -105.57919374; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/pd/111 pd-66S1-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -323.52700016; eV | |||
 | 10-Sep-2025 | GDS05_td | Dias da Silva, Gabriela | Gaussian; 09; EM64L-G09RevC.01 | Single point Structure | RB3LYP; TD-FC | GEN | -1168.4631261; Eh |
Results 83851-83860 of 104124 (Search time: 0.052 seconds).
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- 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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