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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N2/Pt_tr_C4N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -633.49315763; eV | |||
 | 28-Aug-2024 | SP_tskcn6attack_nrsC | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | -6442.9611863; Eh | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Fe_sq_C4S0_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.13949022; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Fe_sq_C4S0_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.41317933; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Co_sq_C4S0_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.09738471; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Ir_sq_C4S0_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.28628889; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N2/Cu_tr_C4N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.00298633; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N2/Zn_tr_C4N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.00584242; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N2/Pt_tr_C4N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.70544422; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4X0/Au_tr_C4X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.99579908; eV |
Results 71-80 of 100134 (Search time: 0.004 seconds).
Discover
Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
- next >