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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 26-Mar-2018 | TS-A4 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -633.08074786; eV | |||
![]() | 26-Mar-2018 | TS-A1 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -631.68001485; eV | |||
![]() | 26-Mar-2018 | TS-A2 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -631.79351574; eV | |||
![]() | 26-Mar-2018 | B3 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -708.98372881; 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 | |||
![]() | 26-Mar-2018 | C-4x4-1P | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | PBE | - | -561.10756071; eV | |||
![]() | 26-Mar-2018 | TS-A2-8 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -632.55283333; eV | |||
![]() | 26-Mar-2018 | C5 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -1111.80856128; eV | |||
![]() | 26-Mar-2018 | A1 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -632.14220602; eV | |||
![]() | 26-Mar-2018 | anhydride | Ortuño, Manuel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | PBE | - | -128.62467897; eV |
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