Benchmark Assessment Repository: Reaction Barriers [J. Chem. Phys. 123 121103]
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Professor David J Tozer
Department of Chemistry
Durham University
South Road
Durham
DH1 3LE UK
Tel. +44 191 334 2111
[email protected]
Benchmark Assessment Repository: Reaction Barriers [J. Chem. Phys. 123 121103]
COMPLETE SETS (COMPRESSED FILES) | ||
---|---|---|
BH42/04 Set | ZIP | TAR.GZ |
NHTBH38/04 Set | ZIP | TAR.GZ |
Classical Reaction Barriers at Method Optimised Stationary Points | ZIP | TAR.GZ |
INDIVIDUAL FILES | ||
---|---|---|
BH42/04 Set | NHTBH38/04 Set | Classical Reaction Barriers at Method Optimised Stationary Points |
BH42/04 Set
NHTBH38/04 Set
Heavy Atom Transfer Reactions
Reactant A | Reactant B | Activated Complex | Product A | Product B |
---|---|---|---|---|
H | N2O | AC N2OH | OH | N2 |
H | FH | AC HFH | HF | H |
H | ClH | AC HClH | HCl | H |
H | FCH3 | AC HFCH3 | HF | CH3 |
H | F2 | AC HF2 | HF | F |
CH3 | FCl | AC FCH3Cl | CH3F | Cl |
Nucleophilic Substitution Reactions
Reactant A | Reactant B | Activated Complex | Product A | Product B |
---|---|---|---|---|
F– | CH3F | AC FCH3F | FCH3 | F- |
NONE | F…CH3F | AC FCH3F | FCH3…F- | NONE |
Cl- | CH3Cl | AC ClCH3Cl | ClCH3 | Cl- |
NONE | Cl…CH3Cl | AC ClCH3Cl | ClCH3…Cl- | NONE |
F- | CH3Cl | AC FCH3Cl | ClCH3 | Cl- |
NONE | F…CH3Cl | AC FCH3Cl | ClCH3…Cl- | NONE |
OH- | CH3F | AC HOCH3F | FCH3 | F- |
NONE | OH…CH3F | AC HOCH3F | FCH3…OH- | NONE |
Unimolecular and Associated Reactions
Reactant A | Reactant B | Activated Complex | Product |
---|---|---|---|
H | N2 | AC H-N2 | HN2 |
H | CO | AC H-CO | HCO |
H | C2H4 | AC H-C2H4 | CH3CH2 |
CH3 | C2H4 | AC CH3-C2H4 | CH3CH2CH2 |
HCN | NONE | AC H-CN | HNC |
Classical Reaction Barriers at Method Optimised Stationary Points