Blue blood.
DOI: 10.14469/hpc/12584 Metadata
Created: 2023-05-25 07:31
Last modified: 2023-08-23 09:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/12580 | UTETEU minus O2 singlet, Def2-SVPP, Cu-Cu 3.617 bond, G = -6096.632367 => -6,246.803731 |
| 10.14469/hpc/12578 | UTETEU minus O2 triplet, Def2-SVPP, Cu-Cu = 4.84, - (-150.171364for O2) G = -6096.551136 |
| 10.14469/hpc/12582 | UTETEU as an internal salt model for hemocyanin, with CO replacing O2 with Cu-Cu bond, G = -6209.901934 |
| 10.14469/hpc/12572 | UTETEU, CO singlet, G = -113.199306 |
| 10.14469/hpc/12583 | UTETEU as an internal salt model for hemocyanin, with CO replacing O2, G = -6209.897530 |
| 10.14469/hpc/12570 | UTETEU, O2 triplet only, E = -150.15546 G = -150.171364 |
| 10.14469/hpc/12571 | UTETEU minus O2, wB97XD/Def2-SVPP, singlet, G = -6096.631393 (-150.171364 for O2) G = -6,246.802757 |
| 10.14469/hpc/12569 | UTETEU as an internal salt model for hemocyanin, wB97XD/Def2-SVPP, Singlet, E = -6248.127267, G = -6246.807507 DG = -2.4 |
| 10.14469/hpc/12863 | UTETEU as an internal salt model for hemocyanin, wB97XD/Def2-TZVPP, single Cu, singlet G =-2342.871269 2G = -4,685.742538 |
| 10.14469/hpc/12961 | oxyhemocyanin, Def2-TZVPP di-cation, triplet, wB97XD/Def2-TZVPP |
| 10.14469/hpc/12913 | de-oxyhemocyanin, Def2-TZVPP monocation monomer |
| 10.14469/hpc/12882 | O2 triplet wB97XD/Def2-TZVPP, G = -150.356103 |
| 10.14469/hpc/12862 | UTETEU as an internal salt model for hemocyanin, wB97XD/Def2-TZVPP, Singlet, O-O = 1.53, without iPr groups G =-4836.09469 |
| 10.14469/hpc/12883 | UTETEU as an internal salt model for hemocyanin, wB97XD/Def2-TZVPP, single Cu, triplet G = -2342.730758 |
| 10.14469/hpc/13112 | UTETEU as an internal salt model for hemocyanin, wB97XD/Def2-TZVPP, triplet, Ci with Cu flat, O-O= 1.483, E = -6251.9907, spin density |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1002/anie.201603970 | A Dinitrogen Dicopper(I) Complex via a Mixed-Valence Dicopper Hydride |
| References | 10.1021/ja00030a025 | A new model for dioxygen binding in hemocyanin. Synthesis, characterization, and molecular structure of the .mu.-.eta.2:.eta.2 peroxo dinuclear copper(II) complexes, [Cu(HB(3,5-R2pz)3)]2(O2) (R = isopropyl and Ph) |