Browsing by Author Masip, Albert
Showing results 1 to 15 of 15
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Feb-2023 | Benzylaminium | Masip, Albert | ADF; 2019; 306 | Geometry optimization | BP86 | TZ2P | -3.78038169; Eh | |||
 | 29-Sep-2020 | DSiBOD_CH2Cl2 | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
 | 29-Sep-2020 | DSiBOD_DMF | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
 | 29-Sep-2020 | DSiBOD_MeCN | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
 | 22-Feb-2023 | H2PV14 | Masip, Albert | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZ2P | -24.67639148; Eh | |||
 | 22-Feb-2023 | H3PV14 | Masip, Albert | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZ2P | -25.38089820; Eh | |||
 | 22-Feb-2023 | H4PV14 | Masip, Albert | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZ2P | -26.08353246; Eh | |||
 | 22-Feb-2023 | HPV14 | Masip, Albert | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZ2P | -23.96123699; Eh | |||
 | 29-Sep-2020 | KSiBOD_CH2Cl2 | Masip, Albert | ADF; 2017 | Single point | BP86 | TZP | - | |||
 | 29-Sep-2020 | KSiBOD_MeCN | Masip, Albert | ADF; 2017 | Single point | BP86 | TZP | - | |||
 | 22-Feb-2023 | PV14 | Masip, Albert | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZ2P | -23.23927949; Eh | |||
 | 22-Feb-2023 | PV14_(freq) | Masip, Albert | ADF; 2019; 306 | Frequencies | PBE0 == Not Default == | TZ2P | - | |||
 | 29-Sep-2020 | TBA | Masip, Albert | ADF; 2017 | Geometry optimization | BP86 | TZ2P | -10.29566200; Eh | |||
 | 29-Sep-2020 | TEA | Masip, Albert | ADF; 2017 | Geometry optimization | BP86 | TZ2P | -5.48365514; Eh | |||
 | 29-Sep-2020 | TMA | Masip, Albert | ADF; 2017 | Geometry optimization | BP86 | TZ2P | -3.07820177; Eh |