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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Aug-2021 | 1a_aq_NMR | Castro, Abril C. | ADF; 2017 | Single point NMR | - | - | |||||
2-Aug-2021 | 2a_aq_NMR | Castro, Abril C. | ADF; 2017 | Single point NMR | - | - | |||||
2-Aug-2021 | 1a_CB7_NMR | Castro, Abril C. | ADF; 2017 | Single point NMR | - | - | |||||
2-Aug-2021 | 2a_aq_CB7_NMR | Castro, Abril C. | ADF; 2017 | Single point NMR | - | - | |||||
2-Aug-2021 | 2a_CB7_NMR | Castro, Abril C. | ADF; 2017 | Single point NMR | - | - | |||||
2-Aug-2021 | 2a_aq_CB7 | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -40.12624262; Eh |
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