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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2016 | /Pd_Pt_test oh_bri_pt | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -393.54037108; eV | ||||
1-Dec-2016 | /Pd_Pt_test oh_top_pt | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -392.82679878; eV | ||||
1-Dec-2016 | /Pd_Pt_test 26_c_pt | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -469.00642344; eV | ||||
1-Dec-2016 | /Pd_Pt_test 01_26_c_pd | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -642.79511673; eV | ||||
1-Dec-2016 | /Pd_Pt_test 01_c_pt | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -473.00692578; eV | ||||
1-Dec-2016 | /Pd_Pt_test bri_pt | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -387.34051322; eV | ||||
1-Dec-2016 | /Pd_Pt_test hcp_pt | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -387.26122395; eV | ||||
1-Dec-2016 | /Pd_Pt_test oh_fcc_pt | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -393.29578988; eV | ||||
1-Dec-2016 | /Pd_Pt_test oh_hcp_pt | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -393.20887868; eV | ||||
1-Dec-2016 | /oxidation/Ru(0001)+HHDMA 6O | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -350.09802878; eV |
Results 51-60 of 1038 (Search time: 0.001 seconds).
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Subject
- 278 DFT
- 210 gamma-valerolactone
- 210 HHDMA
- 210 Interfacial acidity
- 210 levulinic acid
- 210 Ruthenium
- 68 Ammonia-Borane
- 68 Hydrolytic Dehydrogenation
- 68 Ni2P
- 68 NiCoP
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Program name
- 1038 vasp
Calculation type
- 593 Geometry optimization
- 304 Single point
- 105 Frequencies
- 29 N/A
- 7 Improved Dimer Method
Method
- 403 DFT