Benchmark Assessment Repository: Geometries [J. Chem. Phys. 123 121103]
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Professor David J Tozer

Department of Chemistry
Durham University
South Road
Durham
DH1 3LE UK
Benchmark Assessment Repository: Magnetic Response [J. Chem. Phys. 123 121103]
| COMPLETE SETS (COMPRESSED FILES) | ||
|---|---|---|
| G2 subset Geometry Optimisations | ZIP | TAR.GZ |
| Diatomics Geometry Optimisations | ZIP | TAR.GZ |
| Radical Geometry Optimisations | ZIP | TAR.GZ |
| H-Bonded Dimer Optimisations | ZIP | TAR.GZ |
| Other Optimisations | ZIP | TAR.GZ |
| INDIVIDUAL FILES | ||||
|---|---|---|---|---|
| G2 subset Geometry Optimisations | Diatomics Geometry Optimisations | Radical Geometry Optimisations | H-Bonded Dimer Optimisations | Other Optimisations |
G2 subset Geometry Optimisations
| Molecules | Molecules |
|---|---|
| H2 | H2O |
| BeH | HF |
| CH | LiF |
| OH | C2H2 |
| P2 | C2H4 |
| O2 | HCN |
| LiH | HCO |
| NH | H2CO |
| CN | N2 |
| CO | H2O2 |
| F2 | CO2 |
| HCl | Si2 |
| Li2 | S2 |
| Na2 | NaCl |
| CH2 (3B) | SiO |
| CH2 (3A) | CS |
| CH3 | SO |
| CH4 | ClO |
| NH2 | ClF |
| NH3 |
Diatomics Geometry Optimisations
| Molecules | Molecules |
|---|---|
| LiNa | AlCl |
| LiK | AlBr |
| K2 | GaF |
| N2 | GaCl |
| NAs | GaBr |
| PAs | CS |
| As2 | CSe |
| Cl2 | SiO |
| ClF | SiSe |
| ClBr | GeO |
| Br2 | GeS |
| LiF | GeSe |
| LiCl | SiS |
| LiBr | NaK |
| NaF | NP |
| NaCl | FBr |
| NaBr | KF |
| KCl | BCl |
| KBr | |
| BF | |
| BCl | |
| BBr | |
| AlF |
Radical Geometry Optimisations
H-Bonded Dimer Optimisations
Other Optimisations