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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jun-2018 | 1ru-hydride | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4760.10708060; eV | |||
 | 27-Jun-2018 | defect-T-ethyl-ethylene-TS_(T-TS7) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4835.26142542; eV | |||
 | 27-Jun-2018 | defect-L-2H-H2_(L-4) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4775.89536069; eV | |||
 | 27-Jun-2018 | defect-L-2H_(L-3) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4768.92930850; eV | |||
 | 27-Jun-2018 | defect-L-CO-1 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4785.40413722; 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 | - | |||
| 4-Mar-2020 | /singlet_triplet_mechanism/3_u2o2oh2_4py 3_u2o2oh2_4py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
| 4-Mar-2020 | /singlet_triplet_mechanism/h2o h2o | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - |
Results 201-210 of 1546 (Search time: 0.002 seconds).