Analytical Subsets

• Metal bond energies (MBE18): The MBE18 database comprehends all metal bond energies in our energetic broad chemistry set and is composed by all data in SRMBE13 and 5 data from MRBE10.
  —Data 1 to 13 in SRMBE13 and data 6 to 10 in MRBE10—


• Transition metal bond energies (TMBE15): The TMBE15 database collects the transition metals bond energies from the SRMBE13 (10 data) and MRBE10 (5 data). This database is directly derived from MBE18 by excluding three bond energies of molecules containing main-group metals.
  —Data 1, 2, 4 to 9, 12, 13 in SRMBE13 and data 6 to 10 in MRBE10—


• Diverse barrier heights (DBH24/08): The DBH24/08 subset comes from a different subdivision within the barrier heights sets, and includes six hydrogen-transfer reactions from HTBH38/08, and 18 barrier heights from NHTBH38/08 representing six heavy-atom transfer, six nucleophilic substitution and six unimolecular and association reactions.
  —Data 7, 8, 23 to 26 in HTBH38/08 and data 1, 2, 5, 6, 11, 12, 19, 20, 23 to 26, 29, 30, 33, 34, 37, 38 in NHTBH38/08—


• Geometries of diatomic (DG6): The DG6 subset comes from a different subdivision within the chemistry structural set, and includes six diatomic molecules: H2, HF, OH, N2, Cl2, MgS. The first three molecules are from MGHBL9, while the last three molecules are from MGNHBL11.
  —Data 1, 5, 9 in MGHBL9 and data 2, 10, 11 in MGNHBL11—


• Solid-state lattice constants (SSLC18): The solid-state lattice constants comes from a different subdivision within the physics structural set, and includes a broad set of solids: four main-group metals (Li, Na, K, Al), five semiconductors (C, Si, SiC, Ge, GaAs), five ionic solids (NaCl, NaF, LiCl, LiF and MgO), and four transition metals (Cu, Rh, Pd, and Ag). Note that SSLC18 and SLC34 are not completely nonoverlapping. In particular, five semiconductors occur in both SSLC18 and SLC34.
  —All data in MGLC4, all data in ILC5, all data in TMLC4, and data 1 to 4 and 14 in SLC34—