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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Feb-2018 | /B3LYP/PrLu_NoLigands/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrLu_NoLigands/Exp Exp | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrGd/Exp/FAIL FAIL | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrLu/Exp/FAIL FAIL | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /SpinOrbit/PrGd/Exp Exp | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 30-Jan-2018 | Mg_PTI | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | - | - | -1696.17132715; eV | |||
 | 19-Sep-2018 | /1_electron/1_H+/Mo2OS6H C | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.75349322; Eh | |||
 | 7-Feb-2018 | /BP_Opt/PrLu_NoLigands/Inv Inv | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZ2P; TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrGd/Exp/Mixing Mixing | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrLu/Exp Exp | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - |
Results 13021-13030 of 104079 (Search time: 0.009 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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