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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Jun-2017 | Ni-2 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -315.32672129; eV | |||
 | 14-Jun-2017 | Ni-1 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -316.31683063; eV | |||
 | 14-Jun-2017 | Ni-5 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -315.94067247; eV | |||
 | 6-May-2019 | CP-3Pd-i01 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1094.55500349; eV | |||
 | 26-Oct-2017 | /Path_b TSb | Bandeira, Nuno | ADF; 2013; 01 | TS | DFT | DZP; TZP | -29.13979688; Eh | |||
 | 26-Oct-2017 | /Organic_path_b TSb_ | Bandeira, Nuno | ADF; 2013; 01 | TS | DFT | DZP | -4.02207163; Eh | |||
 | 18-Apr-2017 | /B3LYP-D3 BnepF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -393.357427940; Eh | |||
 | 14-Jun-2017 | NiO-1 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -392.97098793; eV | |||
 | 14-Jun-2017 | Ni-4 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -315.38004246; eV | |||
 | 14-Jun-2017 | Ni-6 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -314.85086918; 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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