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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Oct-2018 | a1_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -197755.652585; eV | |||
 | 30-Oct-2018 | b1_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -203456.425546; eV | |||
 | 30-Oct-2018 | b1_clean | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -202554.115288; eV | |||
 | 30-Oct-2018 | b1_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -203418.879521; eV | |||
 | 30-Oct-2018 | a1_clean | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Single point | pbe | Ultrasoft | -196888.835360; eV | |||
 | 30-Sep-2021 | /Water/TS_water ch3nch33-seh-ts_6311+Gd_ch2cl2_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2616.56769088; Eh | |||
 | 30-Oct-2018 | b1nOOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -204325.449562; eV | |||
 | 30-Oct-2018 | b1nOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -203457.720578; eV | |||
 | 30-Oct-2018 | b1_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -204324.236762; eV | |||
 | 30-Oct-2018 | b1nO1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -203421.468372; 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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