Browsing by Author Rellán, Marcos
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | /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 | /2Propenol_Propylene 2propenol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.07220340; eV | |||
 | 22-Jun-2018 | /2Propenol_Propylene 2propenolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.64342758; eV | |||
 | 22-Jun-2018 | /2Propenol_Propylene Propylene | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.43692081; eV | |||
 | 22-Jun-2018 | /2Propenol_Propylene TS_2Propenol_Propylene | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1131.12053134; eV | |||
 | 22-Jun-2018 | /2Propenol_Propylene TS_2propenolH_2propenol | 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 | /Acetol_PG Acetol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.84526937; eV | |||
 | 22-Jun-2018 | /Acetol_PG PG | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.66721190; eV | |||
 | 22-Jun-2018 | /Acetol_PG PGH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1148.16831375; eV | |||
 | 22-Jun-2018 | /Acetol_PG TS_Acet2OH_PG | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Improved Dimer Method | PBE+U | - | -1146.28320506; eV | |||
 | 22-Jun-2018 | /Acetol_PG TS_PG_PGH | Rellán, Marcos | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE+U | - | -1147.33103985; eV | |||
 | 22-Jun-2018 | /Acrolein_1Propenol 1propenol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.82329330; eV | |||
 | 22-Jun-2018 | /Acrolein_1Propenol 1propenolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.98322866; eV | |||
 | 22-Jun-2018 | /Acrolein_1Propenol Acrolein | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.32725131; eV | |||
 | 22-Jun-2018 | /Acrolein_1Propenol TS_1propenol_1propenolH | Rellán, Marcos | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE+U | - | -1132.46846598; eV | |||
 | 22-Jun-2018 | /Acrolein_1Propenol TS_Acrolein_1Propenol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1131.40510419; eV | |||
 | 22-Jun-2018 | /Acrolein_2Propenol 2propenol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.38419771; eV | |||
 | 22-Jun-2018 | /Acrolein_2Propenol 2propenolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.64342758; eV | |||
 | 22-Jun-2018 | /Acrolein_2Propenol Acrolein | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.69760451; eV |