Browsing by Author Petrus, Enric
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Dec-2019 | 3_u2o4_4py | Petrus, Enric | ADF; 2016 | Single point | PBE | TZP | - | |||
 | 3-May-2020 | 3_u2o4_4py | Petrus, Enric | ADF; 2016 | Single point | PBE | TZP | - | |||
 | 3-May-2020 | 3_u2o4_o2 | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
| 17-Dec-2019 | 3ts_u2o4_4py | Petrus, Enric | ADF; 2016 | Transition state | PBE | TZP | - | |||
 | 3-May-2020 | 3ts_u2o4_4py | Petrus, Enric | ADF; 2016 | Transition state | PBE | TZP | - | |||
| 17-Dec-2019 | 3ts_u2o4_4py_wa | Petrus, Enric | ADF; 2016 | Transition state | PBE | TZP | - | |||
 | 3-May-2020 | 3ts_u2o4_4py_wa | Petrus, Enric | ADF; 2016 | Transition state | PBE | TZP | - | |||
 | 8-Apr-2020 | 6e_reduced | Petrus, Enric | ADF; 2019 | Single point | OPBE | TZP | - | |||
 | 22-Jul-2018 | /ADF/ADF_P1/H2 H2 | Petrus, Enric | ADF; 2016 | Geometry optimization Minimum | DFT | TZP | - | |||
 | 22-Jul-2018 | /ADF/ADF_P1/HNO3 HNO3 | Petrus, Enric | ADF; 2016 | Geometry optimization Minimum | DFT | TZP | - | |||
 | 22-Jul-2018 | /ADF/ADF_P1/Int Int | Petrus, Enric | ADF; 2016 | Geometry optimization Minimum | DFT | TZP | - | |||
 | 22-Jul-2018 | /ADF/ADF_P1/NO3 NO3 | Petrus, Enric | ADF; 2016 | Geometry optimization Minimum | DFT | TZP | - | |||
 | 22-Jul-2018 | /ADF/ADF_P1/Product Product | Petrus, Enric | ADF; 2016 | Geometry optimization Minimum | DFT | TZP | - | |||
 | 22-Jul-2018 | /ADF/ADF_P1/Py Py | Petrus, Enric | ADF; 2016 | Geometry optimization Minimum | DFT | TZP | -2.57743863; Eh | |||
 | 22-Jul-2018 | /ADF/ADF_P1/UO2_2NO3_2H2O UO2_2NO3_2H2O | Petrus, Enric | ADF; 2016 | Geometry optimization TS | DFT | TZP | - | |||
 | 22-Jul-2018 | /ADF/ADF_P1/UO2_NO3_2H2O UO2_NO3_2H2O | Petrus, Enric | ADF; 2016 | Geometry optimization TS | DFT | TZP | - | |||
 | 22-Jul-2018 | /ADF/ADF_P1/UO2_OH_NO3_H2O UO2_OH_NO3_H2O | Petrus, Enric | ADF; 2016 | Single point TS | DFT | TZP | - | |||
 | 22-Jul-2018 | /ADF/ADF_P1/Water Water | Petrus, Enric | ADF; 2016 | Geometry optimization Minimum | DFT | TZP | - | |||
 | 22-Jul-2018 | /ADF/ADF_P303/H2 H2 | Petrus, Enric | ADF; 2016 | Single point Minimum | DFT | TZP | - | |||
 | 22-Jul-2018 | /ADF/ADF_P303/HNO3 HNO3 | Petrus, Enric | ADF; 2016 | Single point Minimum | DFT | TZP | - |