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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jul-2020 | AC_CH2-Br-Pt-Br | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -700.16022919; eV | |||
 | 30-Jul-2020 | AC_CH2Br2-Pt | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -700.02515334; eV | |||
 | 30-Jul-2020 | AC_freq_TS_addCH2Br2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -699.11414365; eV | |||
 | 30-Jul-2020 | AC_freq_TS_addH2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -707.86330778; eV | |||
 | 30-Jul-2020 | AC_freq_TS_BrCH | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -699.94632846; eV | |||
 | 30-Jul-2020 | AC_freq_TS_CH2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -699.07518751; eV | |||
 | 30-Jul-2020 | AC_freq_TS_CH3Br_form | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -701.73618477; eV | |||
 | 30-Jul-2020 | AC_freq_TS_HBr | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -707.88193178; eV | |||
 | 31-Jul-2020 | AC_TS_addCH2Br2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -699.76090643; eV | |||
 | 31-Jul-2020 | AC_TS_addH2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -707.86330704; eV | |||
 | 13-Oct-2020 | AC_TS_BrCH | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -699.94633243; eV | |||
 | 13-Oct-2020 | AC_TS_CH2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -699.13872699; eV | |||
 | 31-Jul-2020 | AC_TS_CH3Br | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -701.48330926; eV | |||
 | 31-Jul-2020 | AC_TS_HBr | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -707.88193149; eV | |||
 | 26-Mar-2018 | acetic-acid | Ortuño, Manuel | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | PBE | - | -46.80120279; 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 |