Benchmark Assessment Repository: Geometries [J. Chem. Phys. 123 121103]
Menu
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