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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Sep-2019 | andersontype1 | Mateo, Ana | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
| 20-Sep-2019 | boroncluster | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | |||
 | 8-May-2019 | /NiN4 NiN4-clean | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -649.18378005; eV | |||
 | 6-Aug-2020 | /freq/interactions/Rh Br_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -243.26996813; eV | |||
 | 1-Oct-2019 | /TS Dimer | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | -200.48581567; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -371.05209852; eV | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/S23 S23 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1263.85302210; Eh | |||
| 20-Sep-2019 | andersontype2_Prod1 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | |||
| 20-Sep-2019 | andersontype2_Prod2 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | |||
| 20-Sep-2019 | andersontype2 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | 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
- 3932 Copper
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