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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 | 3F-m(solv)_OPT | Castro, Abril C. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE; RPBEPBE | GENECP | -2155.515862; Eh | ||||
15-Nov-2022 | CFCl3_NR | Castro, Abril C. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE; RPBE1PBE | GEN | -1518.068577; Eh | ||||
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 | 1oF-m(solv)_OPT | Castro, Abril C. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE; RPBEPBE | GENECP | -2067.1706224; Eh |
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