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 | /1Propenol_Propanal 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 | /1Propenol_Propanal 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 | /1Propenol_Propanal Propanal | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1133.52415019; eV | |||
![]() | 22-Jun-2018 | /1Propenol_Propanal TS_1Propenol_Propanal | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1132.70372462; eV | |||
![]() | 22-Jun-2018 | /1Propenol_Propanal TS_1propenolH_1propenol | Rellán, Marcos | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE+U | - | -1132.46846598; eV | |||
![]() | 8-Jun-2020 | /2,4-TDA_to_MC1 2,4-TDA_ads_o | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1296.69154900; eV | |||
![]() | 8-Jun-2020 | /2,4-TDA_to_MC1 2,4-TDA_diss_o | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1296.18389268; eV | |||
![]() | 8-Jun-2020 | /2,4-TDA_to_MC1 MC1_ads | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1375.17236214; eV | |||
![]() | 8-Jun-2020 | /2,4-TDA_to_MC1 o-2,4-TDA_diss+DMC_diss | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1374.65025834; eV | |||
![]() | 8-Jun-2020 | /2,4-TDA_to_MC1 TS1 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1296.17765033; eV | |||
![]() | 8-Jun-2020 | /2,4-TDA_to_MC1 TS2 | Rellán, Marcos | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Geometry optimization | DFT | - | -1374.36052925; eV | |||
![]() | 8-Jun-2020 | /2,4-TDA_to_MC2 2,4-TDA_ads_p | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1296.72095034; eV | |||
![]() | 8-Jun-2020 | /2,4-TDA_to_MC2 2,4-TDA_diss_p | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1296.21956558; eV | |||
![]() | 8-Jun-2020 | /2,4-TDA_to_MC2 MC2_adsorbed | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1335.95718730; eV | |||
![]() | 8-Jun-2020 | /2,4-TDA_to_MC2 p-2,4-TDA_diss+DMC_diss | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1335.48459667; eV | |||
![]() | 8-Jun-2020 | /2,4-TDA_to_MC2 TS1 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1296.18945490; eV | |||
![]() | 8-Jun-2020 | /2,4-TDA_to_MC2 TS2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1335.19521056; eV | |||
![]() | 22-Jun-2018 | /2Propanol_Propylene 2propanol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1141.22328607; eV | |||
![]() | 22-Jun-2018 | /2Propanol_Propylene 2propanolH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1141.60109367; eV | |||
![]() | 22-Jun-2018 | /2Propanol_Propylene Propylene | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1140.39913638; eV |