Database

Fundamental Physical Constants from NIST, aka CODATA

• http://physics.nist.gov/cuu/Constants/

EMSL Basis Set Exchange

• https://bse.pnl.gov/bse/portal

NIST-JANAF Thermochemical Tables

• http://kinetics.nist.gov/janaf/

NIST Free Standard Reference Databases

• http://www.nist.gov/srd/onlinelist.cfm

NIST Chemistry WebBook

• http://webbook.nist.gov/chemistry/
• http://webbook.nist.gov/

NIST Physical Reference Data

• http://www.nist.gov/pml/data/index.cfm

The Materials Project

• https://www.materialsproject.org/
• As of 2015-04-22
• 58123 compounds
• 41952 bandstructures

New Light Harvesting Materials

• https://cmr.fysik.dtu.dk/mp_gllbsc/mp_gllbsc.html

Perovskite water-splitting

• https://cmr.fysik.dtu.dk/cubic_perovskites/cubic_perovskites.html

ChemSpider - Search and share chemistry

• http://www.chemspider.com/

The Computational Chemistry Comparison and Benchmark Database (CCCBDB)

• http://cccbdb.nist.gov/

NIST Chemical Kinetics Database

• The NIST Chemical Kinetics Database includes essentially all reported kinetics results for thermal gas-phase chemical reactions.
• http://kinetics.nist.gov/kinetics/index.jsp

Crystallography Open Database

• http://www.crystallography.net/

MateriApps

• http://ma.cms-initiative.jp/en
• http://ma.cms-initiative.jp/ja
• A Portal Site of Materials Science Simulation for Computational Materials Science Researchers, Theoreticians, Experimentalists, and Computer Scientists

Crystallographic Space Group Diagrams and Tables

• http://img.chem.ucl.ac.uk/sgp/mainmenu.htm

Bilbao Crystallographic Server

• http://www.cryst.ehu.es/