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 | /12Enol_Acetol 12enol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1139.31401015; eV | |||
 | 22-Jun-2018 | /12Enol_Acetol 12enolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1139.66013231; eV | |||
 | 22-Jun-2018 | /12Enol_Acetol Acetol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1140.35658659; 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 | /12Enol_Acetol TS_12enolH_12enol | Rellán, Marcos | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE+U | - | -1138.86133041; eV | |||
 | 22-Jun-2018 | /13Enol_HP 13enol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1139.05084893; eV | |||
 | 22-Jun-2018 | /13Enol_HP 13enolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1139.25552562; eV | |||
 | 22-Jun-2018 | /13Enol_HP HP | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1139.93365181; 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 | |||
 | 22-Jun-2018 | /13Enol_HP TS_13enolH_13enol | Rellán, Marcos | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE+U | - | -1138.73234701; eV | |||
 | 22-Jun-2018 | /13Proanediol_2Propenol 13propanediol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.45050367; eV | |||
 | 22-Jun-2018 | /13Proanediol_2Propenol 13propanediolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.78682405; eV | |||
 | 22-Jun-2018 | /13Proanediol_2Propenol 2propenol_a | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1147.12812871; eV | |||
 | 22-Jun-2018 | /13Proanediol_2Propenol TS_13Propanediol_2Propenol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Improved Dimer Method | PBE+U | - | -1145.86308368; 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 | /1Propanol_Propylene 1propanol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1140.91712331; eV | |||
 | 22-Jun-2018 | /1Propanol_Propylene 1propanolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1141.23267328; eV | |||
 | 22-Jun-2018 | /1Propanol_Propylene Propylene | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1140.39913638; eV | |||
 | 22-Jun-2018 | /1Propanol_Propylene TS_1Propanol_Propylene | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1139.48306679; eV | |||
 | 22-Jun-2018 | /1Propanol_Propylene TS_1propanolH_1propanol | Rellán, Marcos | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE+U | - | -1140.64159071; eV |