Database

GMTKN55 

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 using basis set def2-QZVPPD.

|| first update: 2024-07-27 || last update: 2024-08-31 ||

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

Open-shell systems were treated with UHF.

setname: subset namerxnidx: reaction numbercalctype: calculation type (e.g. HF_B3LYP-D4 means D2C-B3LYP in text)Ecalc: calculated energy, kcal/molEref: reference energy, kcal/molAE: absolute error, kcal/molS: density sensitivityopenshell : TRUE or FALSEdS2: the amount of spin contamination, <S2> - Sz(Sz+1)
|| first update: 2023-08-09 || last update: 2024-08-31 ||

Functional: BLYP, PBE, PW91, RPBE, M06-L, TPSS, SCAN, R2SCAN, B3LYP, TPSSh, M06, PBE0, M06-2X, BL1p

Calculation Type: DFT, DFT-D4, UHF-DFT, UHF-DFT-DC4, ROHF-DFT, ROHF-DFT-DC4, UBL1p, ROBL1p

setname: subset namerxnidx: reaction numbercalctype: calculation type Ecalc: calculated energy, kcal/molEref: reference energy, kcal/molAE: absolute error, kcal/molS: density sensitivityopenshell: TRUE or FALSEdS2: the amount of spin contamination, <S2> - Sz(Sz+1)
|| first update: 2022-11-14 || last update: 2024-08-31 ||

Functional: R2SCAN

Open-shell systems were treated with UHF.

setname: subset namerxnidx: reaction numberEcalc: calculated energy, kcal/molEref: reference energy, kcal/molAE: absolute error, kcal/molS: density sensitivity