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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Nov-2024 | /Ag/cluster_calcs/Ba/5_H2O/5_7000 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.73929974; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/Ba/5_H2O/5_6000 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.85959193; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/Ba/5_H2O/5_5800 sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -73.70593727; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/Ba/5_H2O/5_5800 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.70600014; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/Ba/5_H2O/5_5600 sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -73.74825222; eV | |||
 | 19-Nov-2024 | /Ag/111/Li_3_H2O/HCOO freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -263.20435107; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_7000 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.17396404; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_7900 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.11972911; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_7500 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.13567973; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_7100 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.08686388; 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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