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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_fs/fe_n3c1_2_fs_N5/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -660.60067030; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_fs/fe_n3c1_2_fs_N3/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -660.96734070; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_fs/fe_n3c1_2_fs_N1/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -662.07259697; eV | |||
 | 4-Sep-2024 | /1L TS2_1L | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | SDD DEF2TZVP GEN | -991.006875155; Eh | |||
 | 4-Sep-2024 | /1L TS1_1L | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | SDD DEF2TZVP GEN | -877.648580414; Eh | |||
 | 4-Sep-2024 | /0L TS1_0L | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | SDD DEF2TZVP GEN | -529.835285663; Eh | |||
 | 21-Aug-2024 | IR+RAMAN_(AsW9O33)2(VO)3 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | TZP | -804.365170; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c4_6124/Ni_Fe_N_din6_as_c4_6124 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -634.45315293; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c2_35/Ni_Fe_N_din6_as_c2_35 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -634.55485441; 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 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -637.73862990; eV |
Results 85891-85900 of 104079 (Search time: 0.052 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 >