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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2020 | Mo_6OH_watercluster | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 24-Jul-2020 | Mo_2OH_2H2O_watercluster | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Mar-2018 | C-5x5-2P_(C) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Single point | PBE | - | -982.80572888; eV | |||
 | 16-May-2018 | HH_b1_ts | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | PBE | - | -2001.40123003; eV | |||
 | 16-May-2018 | MECH_TS3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | PBE | - | -2073.27662433; eV | |||
 | 16-May-2018 | MECH_TS4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | PBE | - | -2075.02729776; eV | |||
 | 16-May-2018 | HH_a6_ts | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | PBE | - | -1988.82803069; eV | |||
 | 27-Jun-2018 | pristine-HSE | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Single point | PBE | - | -5210.28645131; eV | |||
 | 4-Mar-2020 | /singlet_triplet_mechanism/3_u2o4_4py 3_u2o4_4py | Petrus, Enric | ADF; 2016 | Single point | PBE | TZP | - | |||
| 4-Mar-2020 | /singlet_triplet_mechanism/cp_h2/triplet triplet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - |
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- 89 DFT
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