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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Dec-2020 | frq_c1_1_3 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | frq_c2_2_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | frq_c1_1_5 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | moss_c1_1_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | frq_c1_1_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | frq_c2_2_3 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | frq_c2_2_5 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | sp_opbe_c1_1_3 | Swart, Marcel | ADF; 2019; 304 | Single point | OPBE | TZ2P | - | |||
 | 16-Dec-2020 | moss_c1_1_3 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | sp_opbe_c1_1_5 | Swart, Marcel | ADF; 2019; 304 | Single point | OPBE | TZ2P | - |
Results 1-10 of 157 (Search time: 0.0 seconds).
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Subject
- 127 Iron
- 12 Dicopper
- 12 Lewis acids
- 12 UV-vis spectroscopy
Program name
- 157 ADF
Method
- 127 4. 2. 1
- 16 S12g-x PBEc
- 8 BP86
- 6 OPBE