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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 20-Jul-2026 | SP_EFEI_TSB_4-5_nN | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization | DFT | def2-tzvppd; def2/J | -1013.88532006451464; Eh | |||
![]() | 20-Jul-2026 | SP_EFEI_TSD_4-5_nN | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization | DFT | def2-tzvppd; def2/J | -1033.30711553663400; Eh | |||
![]() | 20-Jul-2026 | SP_EFEI_TSC_5-5_nN | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization | DFT | def2-tzvppd; def2/J | -1154.96798264513245; Eh | |||
![]() | 20-Jul-2026 | SP_EFEI_TSA_5-5_nN | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization | DFT | def2-tzvppd; def2/J | -1135.54667997564502; Eh | |||
![]() | 20-Jul-2026 | SP_EFEI_D_4-5_nN | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization | DFT | def2-tzvppd; def2/J | -1033.32331977382501; Eh | |||
![]() | 20-Jul-2026 | SP_EFEI_C_5-5_nN | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization | DFT | def2-tzvppd; def2/J | -1154.99606179795092; Eh | |||
![]() | 20-Jul-2026 | SP_EFEIref_dmnome | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization | DFT | def2-tzvppd; def2/J | -750.29326520191546; Eh | |||
![]() | 20-Jul-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-4S-solvent-V FA-Ag-4S(111)-solv-V | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -360.23522925; eV | |||
![]() | 20-Jul-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-2S-solvent FFH-FFH-Ag-2S(111)-solv | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -348.33966191; eV | |||
![]() | 20-Jul-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-3S-solvent FFH-FFH-Ag-3S(111)-solv | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -353.60383045; eV |
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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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