Database
GMTKN55
|| first update: 2024-07-27 || last update: 2024-07-27 ||
The file contains the calculation results of all 1505 reactions in the GMTKN55 database of Stephan Grimme's group.
Reaction indexes, geometries, and reference energies are all brought from the database.
All calculations were done with PySCF.
def2-QZVPPD basis set was used, and open-shell systems were treated with UHF or UKS.
Available functional: PBE, REVPBE, BLYP, TPSS, SCAN, R2SCAN, M06L, PBE0, B3LYP, TPSS0, SCAN0, R2SCAN0, M06
Calculation type: DFT, DFT-D4, HF_DFT-D4 (D2C-DFT), HF_DFT-D4orig
Database Columns
setname: subset name
rxnidx: reaction number
calctype: calculation type (e.g. HF_B3LYP-D4 means D2C-B3LYP in text)
Erxn: calculated energy, kcal/mol
Eref: reference energy, kcal/mol
AE: absolute error, kcal/mol
dS2: the amount of spin contamination, <S2> - Sz(Sz+1)
dS2p: percentage of spin contamination
S: density sensitivity calculated with UHF density
openshell: TRUE or FALSE