Skip to content

Isolated small peptides containing an aromatic side chain for testing quantum refinement.

Notifications You must be signed in to change notification settings

icqms/qr-tests-p26

Repository files navigation

qr-tests-p26

The P26 dataset is taken from: "Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field"

Phys. Chem. Chem. Phys., 2008,10, 2747-2757

DOI: 10.1039/B719294K

The reference structures were taken from:

http://www.begdb.com/index.php?action=oneDataset&id=9&state=show&order=ASC&by=name_m&method=

Optimization level: MP2/cc-pVTZ (RI (Resolution of Identity approximation))

About

Isolated small peptides containing an aromatic side chain for testing quantum refinement.

Resources

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages