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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Sep-2024 | /common prod | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2TZVP GEN | -193.165544543; Eh | |||
 | 4-Sep-2024 | /common PMe3 | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2TZVP | -461.120246160; Eh | |||
 | 4-Sep-2024 | /common ete | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2TZVP GEN | -78.5903957788; Eh | |||
 | 4-Sep-2024 | /common H2 | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2TZVP GEN | -1.17570886736; Eh | |||
 | 4-Sep-2024 | /common CO | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2TZVP GEN | -113.317213690; Eh | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c4_6124/Ni_Fe_N_din6_as_c4_6124 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -634.36552188; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c2_35/Ni_Fe_N_din6_as_c2_35 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -634.48185039; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c4_c_v2/Ru_Fe_N_din4_x2_c4_c_v2 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -637.70130660; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c4_6124/Cu_Fe_N_din6_as_c4_6124 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.36120748; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c4_c_v2/Pd_Fe_N_din4_x2_c4_c_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.05768054; eV |
Results 87441-87450 of 103542 (Search time: 0.055 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 >