Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Jun-2018 | /2Propanol_Propylene TS_2propanolH_2propanol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | PBE+U | - | -1140.72152055; eV | ||||
22-Jun-2018 | /Propanone_2Propanol TS_2propanol_2propanolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | PBE+U | - | -1140.72152055; eV | ||||
22-Jun-2018 | /2Propanol_Propylene TS_2Propanol_Propylene | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1139.53965823; eV | ||||
22-Jun-2018 | /Acrolein_2Propenol TS_Acrolein_2Propenol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1131.47126375; eV | ||||
22-Jun-2018 | /12Enol_Acetol TS_12enol_acetol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1139.10834150; eV | ||||
22-Jun-2018 | /Gly_13Enol TS_Glyb_13enol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1152.76678684; eV | ||||
22-Jun-2018 | /13Proanediol_2Propenol TS_13propanediolH_13propanediol | Rellán, Marcos | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE+U | - | -1147.13558883; eV | ||||
22-Jun-2018 | /Acrolein_2Propenol TS_2propenol_2propenolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | PBE+U | - | -1132.05189141; eV | ||||
22-Jun-2018 | /Gly_12Enol Gly_a | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1153.95046243; eV | ||||
22-Jun-2018 | /13Enol_HP TS_13enol_HP | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1138.96901726; eV |
Results 101-110 of 110 (Search time: 0.001 seconds).
Discover
Program name
- 110 vasp
Calculation type