Database

GMTKN55

TCCL Database - 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

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