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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Mar-2018 | C4 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -1111.24814808; eV | |||
 | 26-Mar-2018 | C3 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -1110.84680538; eV | |||
 | 26-Mar-2018 | C-6x6 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -724.69156366; eV | |||
 | 26-Mar-2018 | C1a | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 25 2015 11:37:25) complex | N/A | N/A | - | -981.33000607; eV | |||
 | 26-Mar-2018 | C1 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 25 2015 11:37:25) complex | N/A | N/A | - | -981.56532956; eV | |||
 | 26-Mar-2018 | C1b | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 25 2015 11:37:25) complex | N/A | N/A | - | -981.36401850; eV | |||
 | 26-Mar-2018 | C2 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -1110.80821494; eV | |||
 | 26-Mar-2018 | TS-C2 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Frequencies | PBE | - | -1109.96085680; eV | |||
 | 26-Mar-2018 | A6 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -633.56975145; eV | |||
 | 26-Mar-2018 | A4 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -633.69913096; eV |
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