Embedded Files
ES-GMTKN55
ES-GMTKN55
ES-GMTKN55 contains the converged electronic structures of all 2,484 species in the 1,505 reactions of the GMTKN55 database of Stephan Grimme's group.
The database contains total energies, MO coefficients, orbital energies, Fock matrices, electrostatic properties and cross-evaluated energies for every species.
All calculations were done with PySCF 2.14 using basis set def2-QZVPPD.
|| first update: 2026-10-04 || last update: 2026-10-04 ||
Methods: HF, SVWN, PBE, REVPBE, BLYP, TPSS, SCAN, R2SCAN, M06L, PBE0, REVPBE0, B3LYP, TPSS0, SCAN0, R2SCAN0, M06
Calculation Type:
1) Electronic structures: self-consistent HF and DFT (16 methods)
2) Energies: 16 × 16 cross-evaluation (every method evaluated on every method's converged orbitals)
Open-shell systems were treated with UHF/UKS.
GMTKN55 (Archive)
GMTKN55 (Archive)
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, REVPBE0, 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 sensitivityPage updated
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