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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Nov-2018 | /RS_1_to_RRS_1_DFT RS-1toRRS-2_B3LYP_6-31plGdp_transition-state | Van der Kamp, Marc; Serapian, Stefano | Gaussian; 09; ES64L-G09RevD.01 | Single point Minimum | RB3LYP | - | -1612.70986788; 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-Styr(NO)_complex_(Charged,_(FeC48N5H44O5)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | RB3LYP | GENECP | -2629.40106458; 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-Tyra(NO)_complex_(Charged,_FeC50N7H50O5)_ | Abdo, Amir | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | RB3LYP | GENECP | -2818.79870665; Eh | |||
 | 30-May-2022 | Side_Product | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | DEF2SVP | -379.624379165; Eh | |||
 | 30-May-2022 | TS1 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | DEF2SVP | -1207.71800786; Eh | |||
 | 30-May-2022 | TS5 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | DEF2SVP | -1096.62195861; Eh | |||
 | 30-May-2022 | Olefin | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | DEF2SVP | -496.256615874; Eh | |||
 | 30-May-2022 | Product | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | DEF2SVP | -595.687909087; Eh |
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