ChemRate (美国标准与技术研究院NIST提供的单分子反应计算数据基础)(免费)

ChemRate is a program that contains data bases containing experimental results on unimolecular reactions, information pertaining to transition state and  molecular structures necessary for the calculation of high pressure rate constants and thermal functions respectively. It contains a master equation solver so that rate constants for unimolecular reactions in the energy transfer region and chemical activation processes under steady and non-steady state conditions can be determined on the basis of RRKM theory.

C1DB: Database of CO+H2 Reaction(免费)

C1-Catalyst database is the database for the results of the C1 national project (1980-1986fy.). It consists of a reaction data about the catalytic synthesis of EG, EtOH and AcOH from C1 compounds (CO, CH3OH) peformed in the project (in English) and a support database which contains analysis data, figures and documents (in Japanese).

BioCyc (a collection of Pathway/Genome Databases)

BioCyc is a collection of model organism databases of metabolic pathways, including reactions, enzymes, genes and substrate compounds. Each database in the BioCyc collection describes the genome and metabolic pathways of a single organism, with the exception of the MetaCyc database, which is a reference source on metabolic pathways from many organisms.

BioCatalysis (生物催化数据库)

The BioCatalysis database features:
coverage of scientific literature, including patents, from 1903 to the present
coverage of over 51,000 reactions
search capabilities by full structure, reaction steps, complete reactions, and keywords
bi-annual updates of approximately 3,000 reactions per year

SyntheticPages (合成化学数据库)(免费)
【数据内容】
SyntheticPages is a free database of practical procedures for research workers in synthetic chemistry.