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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Aug-2018 | MDsnap_trimer1_260 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2223.15139607; eV | |||
 | 23-Aug-2018 | /slabs/slabs ni3p1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -635.41428921; eV | |||
 | 30-Jan-2018 | CH₂O+H₂ | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1118.75999625; eV | |||
 | 31-Jan-2018 | PHI_s | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | - | - | -3140.92615911; eV | |||
 | 1-Feb-2018 | EuOBr_surface | López, Núria | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -378.46853794; eV | |||
 | 7-Feb-2018 | /B3LYP/LaPr_NoLigands/Inv/FAIL FAIL | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /SpinOrbit/PrGd_NoLigands/Exp Exp | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/LaPr/Exp/Mixing Mixing | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /SpinOrbit/PrGd/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrGd/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - |
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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
- 3954 Copper
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