Secondary Subsets

• Atomization energies (AE6/11): This is a small subset of MGAE109/11 containing atomization energies of SiH4, S2, SiO, propyne, HCOCOH and cyclobutane.
  —Data 15, 38, 40, 56, 86, 102 in MGAE109/11—


• Small-B1 atomization energies (SB1AE97) and large-B1 atomization energies (LB1AE12): These databases are subsets of the MGAE109/11 database, and have been constructed according to the B1 diagnostic, which was originally developed to give an indication of multireference character. However we now recognize that it is a more general diagnostic signaling a "difficult case", perhaps because of multireference character but perhaps for other reasons. Nevertheless the B1 diagnostic as applied to MGAE109/11 probably does mainly differentiate single-reference and multi-reference cases, since the SB1AE97 set is composed of cases that are very likely single-reference, while LB1AE12 is composed of cases that can be multireference.
  —LB1AE12 is composed by data 23, 25, 29, 31, 32, 34, 35, 40, 42, 43, 49, 78 in MGAE109/11, the remaining are into SB1AE97—


• Ionization potentials (IP13/03): The IP13/03 database is composed of the 13 main group ionization potentials in IP21.
  —Data 1 to 13 in IP21—


• Ionization potentials of metals (IPM8): The IPM8 database is composed of eight ionization potentials of metal atoms and FeC, all from the IP21 database.
  —Data 14 to 21 in IP21—


• Alkyl Bond Dissociation Energies (ABDE4/05): This database contains four bond dissociation energies of small R—X organic molecules, with R = methyl and isopropyl, and X = CH3 and OCH3.
  —Data 1 to 4 in ABDE12—


• Larger set of Alkyl Bond Dissociation Energies of Molecules (ABDEL8): This set of alkyl bond dissociation energies includes eight R—X bond dissociation energies of molecules with R = ethyl and tert-butyl and X = H, CH3, OCH3, OH.
  —Data 5 to 12 in ABDE12—


• π-systems interaction energies (πIE3/06): The πIE3/06 database contains three isomeric energy differences between allene and propyne as well as higher homologs (which correspond to cumulenes and polyenes).
  —Data 1 to 3 in πTC13—


• Proton affinities of conjugated polyenes (PA-CP5/06): The PA-CP5/06 database contains proton affinities of five conjugated polyenes.
  —Data 4 to 8 in πTC13—


• Proton affinities of Schiff basis (PA-SB5/06): The PA-SB5/06 database contains proton affinities of five conjugated Schiff bases.
  —Data 9 to 13 in πTC13—


• Heavy-atom transfer (HATBH12/08): The heavy-atom transfer database contains 12 reaction barrier heights involving heavy atoms.
  —Data 1 to 12 in NHTBH38/08—


• Nucleophilic substitution (NSBH16/08) The nucleophilic substitution database contains 16 barrier heights of nucleophilic substitution reactions.
  —Data 13 to 28 in NHTBH38/08—


• Unimolecular and association reactions (UABH10/08): The UABH10/08 database contains ten barrier heights of unimolecular and association reactions.
  —Data 29 to 38 in NHTBH38/08—


• Hydrogen bonds (HB6/04): The HB6/04 consists of binding energies of six hydrogen bonded dimers.
  —Data 1 to 6 in NCCE31/05—


• Charge-transfer (CT7/04): The CT7/04 database consists of binding energies of seven charge transfer complexes.
  —Data 7 to 13 in NCCE31/05—


• Dipole interactions (DI6/04): The DI6/04 database contains the binding energies of six dipole interaction complexes.
  —Data 14 to 19 in NCCE31/05—


• Electrostatic dominated complexation energies (EDCE19): The EDCE19 database is a merger of the three previous secondary subsets of the noncovalent complexation energies database: HB6/04, CT7/04 and DI6/04. This secondary database was introduced in order to discriminate between complexation energies with different magnitudes within the NCCE31/05 database (e.g., π-π stacking and weak interaction complexation energies usually have magnitudes that are one order of magnitude smaller than the electrostatic dominated complexes).
  —Data 1 to 19 in NCCE31/05—


• Weak interactions (WI7/05): The WI7/05 database consists of the binding energies of seven weak interaction complexes, all of which are bound by dispersion-like interactions.
  —Data 20 to 26 in NCCE31/05—


• π-π stacking (PPS5/05): The PPS5/05 database consists of binding energies of five π-π stacking complexes.
  —Data 27 to 31 in NCCE31/05—