Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Feedback

Rate Our Products and Services

Help


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty

More...


Administrative Links

NIST home page

MML home page

Chemical and Biochemical Reference Data Division

MML home page

Chemical and Biochemical Reference Data Division

  NIST Logo Home
©NIST, 2013
Accessibility information
Author(s):   Li, Q.S.; Xu, D.X.; Zhang, S.W.
Title:   Predicting energies and geometries for reactions involved in atmosphere chemistry: a comparison study between hybrid DFT methods
Journal:   Chem. Phys. Lett.
Volume:   384
Page(s):   20 - 24
Year:   2004
Reference type:   Journal article
Squib:   2004LI/XU20-24

Reaction:   CHCl3 + Cl·CCl3 + HCl
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   No rate constants reported. Quantum barrier heights only for reactions. Used DFT methods with 6-31+G(d,p) basis sets to calculate barrier heights and heats of reactions for some reactions important in atmospheric chemistry. Found MPW1K functional did better than BHandHLYP and B3LYP methods.

MPW1K forward, reverse barriers, and heats of reaction (kcal/mol)
ReactantsProductsEfwdErevHrxn
C2H + H2 -> C2H2 + H1.032.4-30.7
C2H + CH4 -> C2H2 + CH30.828.6-29.6
C2H + H2O -> C2H2 + OH3.322.0-19.7
C2 + H2 -> C2H + H21.421.1-16.7
SiCl4 + H -> SiCl3 + HCl17.618.12.8
HCN + OH -> CN + H2O19.53.816.8
HCN + Cl -> CN + HCl36.23.530.2
CH3CN + OH -> CH2CN + H2O6.625.3-18.7
CH3CN + Cl -> CH2CN + HCl8.19.7-5.3
CH3CN + Br -> CH2CN + HBr12.73.94.7
CHCl3 + Cl -> CCl3 + HCl4.69.3-8.0
CHCl2F + Cl -> CCl2F + HCl6.26.4-3.6
CHClF2 + Cl -> CClF2 + HCl9.05.00.6
CHF3 + Cl -> CF3 + HCl13.24.55.2
CH2Cl2 + Cl -> CHCl2 + HCl4.45.6-5.0
CH2ClF + Cl -> CHClF + HCl5.43.6-2.0
CH2F2 + Cl -> CHF2 + HCl6.52.40.3
CH3Cl + Cl -> CH2Cl + HCl5.22.4-1.6
CH3F + Cl -> CH2F + HCl5.21.0-0.2

View full bibliographic record.