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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-OCCH2-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -425.08630958; eV | |||
 | 19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-OCCH2-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.60977850; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(100)-3x3-CHCH2CH2CH3-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -702.21714100; eV | |||
 | 10-Nov-2022 | /M_N_din6_as_c2_12/Cd_N_din6_as_c2_12 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.45548814; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_12/Cu_N_din6_as_c2_12 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.75489857; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_12/Os_N_din6_as_c2_12 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.19694942; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c1_3/Ir_N_din6_as_c1_3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.46256503; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c1_3/Rh_N_din6_as_c1_3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.78756231; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c1_1/Ir_N_din6_as_c1_1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.30655439; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c1_1/Au_N_din6_as_c1_1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.63075820; eV |
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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
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