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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Oct-2018 | Ni11 | Chuong Nguyën, Huu | QuantumEspresso; | Single point | pbe | Ultrasoft | -201778.736391; eV | |||
 | 9-Nov-2018 | /noDisp/metal_frag sin-mosh3b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1264.3351194; Eh | |||
 | 9-Nov-2018 | /noDisp/metal_frag sin-niph3b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -514.0517579; Eh | |||
 | 9-Nov-2018 | /water/ligands aq-fenilb3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g* | -231.7028466; Eh | |||
 | 9-Nov-2018 | /water/ligands aq-nchb3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g* | -93.4337499; Eh | |||
 | 9-Nov-2018 | /water/ligands aq-brb3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | sdd | -13.5744846; Eh | |||
 | 31-Oct-2018 | Ni12 | Chuong Nguyën, Huu | QuantumEspresso; | Single point | pbe | Ultrasoft | -201779.008566; eV | |||
 | 31-Oct-2018 | Ni13 | Chuong Nguyën, Huu | QuantumEspresso; | Single point | pbe | Ultrasoft | -201777.948379; eV | |||
 | 31-Oct-2018 | Ni15 | Chuong Nguyën, Huu | QuantumEspresso; | Single point | pbe | Ultrasoft | -201777.833220; eV | |||
 | 31-Oct-2018 | Ni14 | Chuong Nguyën, Huu | QuantumEspresso; | Single point | pbe | Ultrasoft | -201777.761030; eV |
Results 23191-23200 of 103529 (Search time: 0.016 seconds).
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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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