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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | 1oF-d(solid)_NR | Castro, Abril C. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -4132.8159249; Eh | |||
 | 15-Nov-2022 | 1oF_GIPAW | Castro, Abril C. | QuantumEspresso; 7.0 | Single point | PBE | PAW | -36462.348171; eV | |||
 | 15-Nov-2022 | 1pF-m(solv)_2c | Castro, Abril C. | ADF; 2019 | Single point NMR | PBE | TZ2P | - | |||
 | 15-Nov-2022 | 1pF-m(solid)_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_GIPAW | Castro, Abril C. | QuantumEspresso; 7.0 | Single point | PBE | PAW | -4297.421791; eV | |||
 | 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 | - |
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