Browsing by Author Abdo, Amir
Showing results 1 to 14 of 14
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | H-Styr(NO)_complex_(FeC48N5H44O5)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UB3LYP | GENECP | -2629.60327614; Eh | |||
| 26-Feb-2023 | H-Styr_(FeC48N4H44O4Cl) | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UB3LYP | GENECP | -2959.92857973; 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 | |||
| 26-Feb-2023 | H-Tyra(NO)_complex_(FeC50N7H50O5)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | GENECP | -2819.04262968; Eh | |||
| 26-Feb-2023 | H-Tyra_(FeC50N6H50O4Cl)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | GENECP | -3149.33980667; Eh | |||
| 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-Tyros(NO)_complex_(FeC52N7H50O9)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UB3LYP | GENECP | -3196.29743095; Eh | |||
| 26-Feb-2023 | H-Tyros_(FeC52N6H50O8Cl)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | GENECP | -3526.59880588; 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 | Hemin(NO)_complex_(FeC34N5H32O5)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UB3LYP | GENECP | -2088.80268582; Eh | |||
| 26-Feb-2023 | Hemin_(FeC34N4H32O4Cl)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UB3LYP | GENECP | -2419.09010604; Eh | |||
| 26-Feb-2023 | TPP-Fe(NO)_complex_(FeC44N5H28O5) | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UB3LYP | GENECP | -2166.50035149; Eh | |||
| 26-Feb-2023 | TPP-Fe_(FeC44N4H28Cl)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | GENECP | -2496.79722934; Eh |