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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2016 | /intermediateds 13_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -664.55623797; eV | ||||
1-Dec-2016 | /intermediateds 14_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -652.97214210; eV | ||||
1-Dec-2016 | /intermediateds 14_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -652.87151840; eV | ||||
1-Dec-2016 | /intermediateds 22_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -667.68652308; eV | ||||
1-Dec-2016 | /intermediateds 17_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -661.72453087; eV | ||||
1-Dec-2016 | /Pd_Pt_test 01_26_pt_freq | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -637.07167132; eV | ||||
1-Dec-2016 | /Pd_Pt_test fcc_pt | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -387.34134477; eV | ||||
1-Dec-2016 | /Pd_Pt_test oh_pd | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -339.11180946; eV | ||||
1-Dec-2016 | /Pd_Pt_test h_pd | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -333.03294966; eV | ||||
1-Dec-2016 | /Pd_Pt_test 01_c_pt_ts | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -479.11210130; eV |
Results 41-50 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