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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jun-2020 | c00018 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.525852; eV | |||
 | 26-Jun-2020 | c00073 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.018373; eV | |||
 | 29-Oct-2019 | conc_ts2_to_am_hemicarb | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G(D,P) | -3226.42579384; Eh | |||
 | 29-Oct-2019 | ts_h_migr_a_am | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G(D,P) | -3037.88716540; Eh | |||
 | 29-Oct-2019 | b2_alk | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G(D,P) | -3037.87821618; Eh | |||
 | 26-Jun-2020 | c00021 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.486134; eV | |||
 | 26-Jun-2020 | c00022 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.495853; eV | |||
 | 26-Jun-2020 | c00024 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.470631; eV | |||
 | 26-Jun-2020 | c00076 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.383084; eV | |||
 | 26-Jun-2020 | c00023 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.264234; eV |
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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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