W4-11-GEOM database

Published: 19 May 2021| Version 1 | DOI: 10.17632/487x8frj4w.1
Amir Karton


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. The W4-11-GEOM dataset includes 85 closed shell, 21 radical, 9 singlet carbene, and 7 triplet species. In terms of elemental composition, the dataset includes 88 first-row species (containing H and B–F), 17 second-row species (containing H and Al–Cl), and 17 mixed first- and second-row species (containing H, B–F, and Al–Cl atoms). Overall, the database includes 246 symmetry-unique bonds and 133 key bond angles: 96 X-Y-H, 22 X-Y-Z, and 15 H-X-H angles. In terms of bond distances, it includes 117 single bonds involving hydrogen (H–X), 65 single bonds between non-hydrogen atoms (X–Y), 49 double bonds (X=Y), and 15 triple bonds (X≡Y), where X and Y are non-hydrogen atoms from the first and second rows of the Periodic Table. For further details see: P. R. Spackman, D. Jayatilaka, A. Karton, J. Chem. Phys. 145, 104101 (2016). http://dx.doi.org/10.1063/1.4962168



University of Western Australia


Geometry, Computational Chemistry