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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jan-2023 | Ru_KP_OXMe_WAT_1c | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 4-Jan-2023 | Ru_NAMI_Me_WAT_1c | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 4-Jan-2023 | Ru_KP_Me_WAT_1c | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 12-Sep-2022 | Ru_KP_CN_DMFA_2c | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 12-Sep-2022 | Ru_KP_OXMe_WAT_2c | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 12-Sep-2022 | Ru_KP_OXMe_VAC_2c | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 12-Sep-2022 | Ru_NAMI_Me_DMFA_2c+4c | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 12-Sep-2022 | Ru_KP_OXMe_DMFA_2c+4c | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 12-Sep-2022 | Ru_NAMI_Me_DMFA_1c | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 12-Sep-2022 | Ru_KP_Me_VAC_2c | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - |
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Subject
- 4 DFT
- 4 Hafnium
- 4 Luminescence
Method
- 18 PBE0 ...
- 10 DFT
- 4 M06-2X ...
- 4 PBEc revPBEx
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