W4-11-GEOM database

Contents: The W4-11-GEOM database contains CCSD(T)/jul-cc-pV(6+d)Z reference geometries for all the molecules apart from the following larger 14 larger organic molecules, for which the reference geometries are obtained at the CCSD(T)/jul-cc-pV(5+d)Z level of theory: acetaldehyde.xyz, acetic.xyz, c2h3f.xyz, c2h5f.xyz, ch2ch.xyz, ch2nh2.xyz, ch3nh.xyz, ch3nh2.xyz, ethanol.xyz, formic.xyz, methanol.xyz, propane.xyz, propene.xyz, and propyne.xyz.

Description: The W4-11-GEOM database includes 122 species, which cover a broad spectrum of bonding situations with a range of single and multiple bonds that involve varying degrees of covalent and ionic characters. The reference geometries have been optimized on the electronic potential energy surface (PES) at the CCSD(T)/jul-cc-pV(6+d)Z level of theory, except for a small subset of larger molecules with low spatial symmetries for which the reference geometries were optimized at the CCSD(T)/jul-cc-pV(5+d)Z level of theory.