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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Nov-2025 | /opt OH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | 6-311+g(d) | -75.78121949; Eh | |||
| 22-Sep-2025 | /References/HSE-13_D3 CO | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -16.30992621; eV | |||
| 12-Nov-2025 | /opt H3O | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | 6-311+g(d) | -76.67852621; Eh | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_9000 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -72.93118912; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/6_H2O 6_5300 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.65211137; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/6_H2O 6_5200 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.78405324; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/6_H2O 6_6200 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.65579365; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/6_H2O 6_6000 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.79123692; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_9700 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -72.81764761; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_9500 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.04040371; eV |
Results 4591-4600 of 101953 (Search time: 0.005 seconds).
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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
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