Browsing by Subject Nickel
Showing results 1 to 6 of 6
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2024 | frq_Ni-OH_-1_2_1327557_out | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 29-Sep-2024 | frq_Ni-OH_-2_1_1327558_out | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 29-Sep-2024 | frq_Ni-OH_-2_3_1327559_out | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 29-Sep-2024 | opt_Ni-OH_-1_2_1243051_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-Sep-2024 | opt_Ni-OH_-2_1_1243054_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-Sep-2024 | opt_Ni-OH_-2_3_1243055_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - |