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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Apr-2024 | /Ag/cluster_calcs/Li/3_H2O 3_4000 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -44.99525205; eV | |||
 | 25-Apr-2024 | /Ag/cluster_calcs/K/5_H2O 5_7300 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.12731860; eV | |||
 | 19-Nov-2024 | /Ag/211/K_3_H2O/CO sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -215.32867925; eV | |||
 | 25-Apr-2024 | /Ag/111/Cs_3_H2O/CO2 freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -261.61902550; eV | |||
 | 25-Apr-2024 | /Ag/100/no_cation/slab sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -184.21993607; eV | |||
 | 19-Nov-2024 | /Ag/211/K_3_H2O/OCO freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -222.60366589; eV | |||
 | 10-Sep-2025 | /System_S_with_the_silyl_group_ Se | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1885.14704617; Eh | |||
 | 10-Sep-2025 | /System_S_with_the_silyl_group_ Sc | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1984.37985729; Eh | |||
 | 10-Sep-2025 | /System_S_with_the_silyl_group_ Sg | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1885.17666895; Eh | |||
 | 10-Sep-2025 | /System_S_with_the_silyl_group_ STS2 | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1885.13165997; Eh |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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