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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/211/K_3_H2O/slab 0 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -202.22180014; eV | |||
 | 19-Nov-2024 | /Ag/211/K_3_H2O/slab 3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -200.04308145; eV | |||
 | 19-Nov-2024 | /Ag/211/K_3_H2O/HCOOH freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -230.43480946; eV | |||
 | 26-Aug-2024 | pyrrole_phenyl_imine_azido_HLT_b3lyp_gd3bj_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -2975.8221499; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_azido_HLT_b3lyp_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -2975.4115233; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_azido_HLT_6311Gdp_m062x | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | 6-311G(D,P) | -2974.3203492; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_azido_HLT_m062x_ccpvtz | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | CC-PVTZ | -2974.6168414; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_azido_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -2975.11411770; Eh | |||
 | 16-Jan-2026 | /FG_dataset/group3N/au/111 au-49N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -228.64755959; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/au/111 au-49N3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -228.63351833; eV |
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- 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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