Embedded Files
GMTKN55
|| first update: 2022-11-14 20:35 || last update: 2023-03-02 17:46 ||
The file contains HF-r²SCAN-DC4 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 unrestricted HF (UHF).
Database Columns
Database Columns
setname: subset name
rxnidx: reaction number
Ecalc: calculated energy, kcal/mol
Eref: reference energy, kcal/mol
AE: absolute error, kcal/mol
Su: density sensitivity calculated with UHF density
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