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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Feb-2023 | H-Tyros(NO)_complex_(Charged,_FeC52N7H50O9)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | RB3LYP | GENECP | -3196.05679276; Eh | ||||
26-Feb-2023 | H-Styr(NO)_complex_(Charged,_(FeC48N5H44O5)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | RB3LYP | GENECP | -2629.40106458; Eh | ||||
26-Feb-2023 | Hemin(NO)_complex_(Charged,_FeC34N5H32O5)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | RB3LYP | GENECP | -2088.55813738; Eh | ||||
26-Feb-2023 | H-Tyra(NO)_complex_(Charged,_FeC50N7H50O5)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | RB3LYP | GENECP | -2818.79870665; Eh |
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