Browsing by Author Castro, Abril C.
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Aug-2021 | 2a | Castro, Abril C. | ADF; | Geometry optimization | PBE | TZ2P | -7.77264949; Eh | |||
 | 2-Aug-2021 | 2a_aq | Castro, Abril C. | ADF; | Geometry optimization | PBE | TZ2P | -8.01487933; Eh | |||
 | 2-Aug-2021 | 2a_aq_CB7 | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -40.12624262; Eh | |||
 | 2-Aug-2021 | 2a_aq_CB7_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 | 2a_CB7 | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -39.87651901; Eh | |||
 | 2-Aug-2021 | 2a_CB7_NMR | Castro, Abril C. | ADF; 2017 | Single point NMR | - | - | ||||
 | 2-Aug-2021 | 2a_NMR | Castro, Abril C. | ADF; 2017 | Single point NMR | - | - | ||||
 | 15-Nov-2022 | 3F-m(solid)_2c | Castro, Abril C. | ADF; 2019 | Single point NMR | PBE | TZ2P | - | |||
 | 15-Nov-2022 | 3F-m(solv)_2c | Castro, Abril C. | ADF; 2019 | Single point NMR | PBE | TZ2P | - | |||
 | 15-Nov-2022 | 3F-m(solv)_OPT | Castro, Abril C. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE; RPBEPBE | GENECP | -2155.515862; Eh | |||
 | 15-Nov-2022 | 3F_GIPAW | Castro, Abril C. | QuantumEspresso; 7.0 | Single point | PBE | PAW | -55536.730146; eV | |||
 | 15-Nov-2022 | CFCl3(solv)_OPT | Castro, Abril C. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | GEN | -1518.06902302; Eh | |||
 | 15-Nov-2022 | CFCl3_2c | Castro, Abril C. | ADF; 2019 | Single point NMR | PBE | TZ2P | - | |||
 | 15-Nov-2022 | CFCl3_GIPAW | Castro, Abril C. | QuantumEspresso; 7.0 | Single point | PBE | PAW | -4297.421791; eV | |||
 | 15-Nov-2022 | CFCl3_NR | Castro, Abril C. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE; RPBE1PBE | GEN | -1518.068577; Eh | |||
 | 29-Jun-2023 | /Gold_complexes GreenPhos-1 | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -323.545682; eV | |||
 | 29-Jun-2023 | /Gold_complexes GreenPhos-10 | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -468.697021; eV | |||
 | 29-Jun-2023 | /Gold_complexes GreenPhos-11 | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -412.739872; eV | |||
 | 29-Jun-2023 | /Gold_complexes GreenPhos-12 | Castro, Abril C. | AMS; 2023.101; r111868 | Frequencies | BP86 | - | -477.176450; eV |