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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 26_c_pd | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -424.27352410; eV | ||||
1-Dec-2016 | /Pd_Pt_test 01_c_pd | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -425.58841686; eV | ||||
1-Dec-2016 | /Pd_Pt_test top_pt | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -387.50685014; eV | ||||
1-Dec-2016 | /oxidation/Ru(0001)+HHDMA 0O | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -313.30381586; eV | ||||
1-Dec-2016 | /oxidation/Ru(0001)+HHDMA 2O | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -327.24700701; eV | ||||
1-Dec-2016 | /oxidation/Ru(0001)+HHDMA 4O | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -337.56910475; eV | ||||
1-Dec-2016 | /oxidation/Ru(0001)+HHDMA 3O | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -331.69948361; eV | ||||
1-Dec-2016 | /oxidation/Ru(0001)+HHDMA 5O | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -343.87815904; eV | ||||
1-Dec-2016 | /oxidation/Ru(0001)+HHDMA 1O | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -320.57944488; eV | ||||
1-Dec-2016 | /oxidation/Ru(0001) 4O | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -169.51778849; eV |
Results 61-70 of 1038 (Search time: 0.002 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