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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Ni/100 C3H6O2_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -309.31868437; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/100 C3H6O2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -309.53632233; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/100 C2H4O2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.85698764; eV | |||
 | 18-Jun-2024 | /Transition_states/Ru/0001 1021+0000-1011+0011 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | DFT | - | - | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyO2-3/Acetic-acid/hollow_M5c-Obr config_3 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1129.49376403; eV | |||
 | 22-Apr-2024 | /FASnCl3/pseudo-cubic/PBE HSE06-SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -70.99702295; eV | |||
 | 22-Apr-2024 | /FASnCl3/pseudo-cubic/PBE SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -59.72587785; eV | |||
 | 15-Jul-2024 | /Geom_Opt_SI_Additional ³TS_s10_c1 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -4347.73334401; Eh | |||
 | 15-Jul-2024 | /Geom_Opt_SI_Additional ³TS_s10 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -4347.73403526; Eh | |||
 | 15-Jul-2024 | /Geom_Opt_SI_Additional ³I_s1 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -4347.80183072; Eh |
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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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