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TheRate

TheRate provides an on-line access to a rather complete range of computational methods for predicting rate constants of elementary reactions from first principles.

Source: CSE-Online

Features

Server-based TheRate tool

1. Reaction types: Gas-phase unimolecular and bi-molecular reactions
2. Rate types: k(T), k(E), k(E,J)
3. Rate methods: Conventional Transition State Theory (TST), Canonical Variation TST (CVT), Micro-canonical TST (also known as QRRK or RRKM), Micro-canonical Variational TST (mVT)
4. Tunneling approximations: 1D Eckart method, Semiclassical Multidimensional Zero-Curvature Tunneling (ZCT) method, Semiclassical Multidimensional Small-Curvature Tunneling (SCT) method
5. Treatment of internal hindered rotations
6. Treatment of isotopic substitutions
7. Thermal rate constants k(T) written in CHEMKIN format, A*T**n*exp(-Ea/RT)

GUI Features

1. Input data can be extracted from Gaussian output or FCHK file or be entered directly by users
2. View input/output using JPad
3. Plot rate constants as functions of the temperature or energy
4. Submit request to the server-based tool on the CSE-Online server using synchronous Web-Services. Note for some RRKM or mVT calculations, these requests may take sometime to complete. Asynchorous requests will be available in the future release.

Kinetics Snapshot