Browsing by Author Castro, Abril C.
Showing results 1 to 20 of 37
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Aug-2021 | 1a | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -7.77615257; Eh | |||
 | 2-Aug-2021 | 1a_aq | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -8.01945951; Eh | |||
 | 2-Aug-2021 | 1a_aq_CB7 | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -40.13988826; Eh | |||
 | 2-Aug-2021 | 1a_aq_CB7_NMR | Castro, Abril C. | ADF; 2017 | Single point NMR | - | - | ||||
 | 2-Aug-2021 | 1a_aq_NMR | Castro, Abril C. | ADF; 2017 | Single point NMR | - | - | ||||
 | 2-Aug-2021 | 1a_CB7 | Castro, Abril C. | ADF; 2019 | Geometry optimization | PBE | TZ2P | -39.86016890; Eh | |||
 | 2-Aug-2021 | 1a_CB7_NMR | Castro, Abril C. | ADF; 2017 | Single point NMR | - | - | ||||
 | 2-Aug-2021 | 1a_NMR | Castro, Abril C. | ADF; 2017 | Single point NMR | - | - | ||||
 | 15-Nov-2022 | 1oF-d(solid)_2c | Castro, Abril C. | ADF; 2019 | Single point NMR | PBE | TZ2P | - | |||
| 15-Nov-2022 | 1oF-d(solid)_NR | Castro, Abril C. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -4132.8159249; Eh | |||
| 15-Nov-2022 | 1oF-m(solid)_2c | Castro, Abril C. | ADF; 2019 | Single point NMR | PBE | TZ2P | - | |||
| 15-Nov-2022 | 1oF-m(solv)_2c | Castro, Abril C. | ADF; 2019 | Single point NMR | PBE | TZ2P | - | |||
| 15-Nov-2022 | 1oF-m(solv)_OPT | Castro, Abril C. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE; RPBEPBE | GENECP | -2067.1706224; Eh | |||
| 15-Nov-2022 | 1oF_GIPAW | Castro, Abril C. | QuantumEspresso; 7.0 | Single point | PBE | PAW | -36462.348171; eV | |||
| 15-Nov-2022 | 1pF-d(solid)_2c | Castro, Abril C. | ADF; 2019 | Single point NMR | PBE | TZ2P | - | |||
| 15-Nov-2022 | 1pF-d(solid)_NR | Castro, Abril C. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -4132.8418781; Eh | |||
| 15-Nov-2022 | 1pF-m(solid)_2c | Castro, Abril C. | ADF; 2019 | Single point NMR | PBE | TZ2P | - | |||
| 15-Nov-2022 | 1pF-m(solv)_2c | Castro, Abril C. | ADF; 2019 | Single point NMR | PBE | TZ2P | - | |||
| 15-Nov-2022 | 1pF-m(solv)_OPT | Castro, Abril C. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE; RPBEPBE | GENECP | -2067.1772504; Eh | |||
| 15-Nov-2022 | 1pF_GIPAW | Castro, Abril C. | QuantumEspresso; 7.0 | Single point | PBE | PAW | -36463.089652; eV |