Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/amides/pt/111 pt-37X1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -351.76439259; eV | |||
 | 20-May-2025 | TDDFT_CF3SO2Cl | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RPBEPBE; TD-FC | DEF2TZVP | -1345.8926822; Eh | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_124/Pd_Fe_N_din6_as_c3_124 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -633.41165296; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_124/Pt_Fe_N_din6_as_c3_124 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -634.68233909; eV | |||
 | 14-Nov-2025 | H2P2Tc4W20O79_SP10 | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Single point | PBE0 == Not Default == | TZP | -1223.521393; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_01/Cu_Fe_N_din6_s_c2_01 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.80583147; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_01/Co_Fe_N_din6_s_c2_01 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.96775378; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_124/Ir_Fe_N_din6_as_c3_124 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -636.49652735; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_C_din6_as_c6/Rh_Fe_C_din6_as_c6 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.13572826; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_01/Cd_Fe_N_din6_s_c2_01 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -609.65090195; eV |
Results 88471-88480 of 103542 (Search time: 0.049 seconds).
Discover
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
- next >