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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Oct-2018 | b1_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -203456.425546; eV | |||
 | 30-Oct-2018 | b1nO1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -203421.468372; 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_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -198660.250974; eV | |||
 | 30-Oct-2018 | a1_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -197792.552328; eV | |||
 | 30-Oct-2018 | a1_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -197755.652585; eV | |||
 | 30-Oct-2018 | a1_clean | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Single point | pbe | Ultrasoft | -196888.835360; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-COCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -333.88959137; eV | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S24 S24 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1510.74976511; 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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