S66 data set update | 2014-02-17
The MP2C interaction energies were corrected, for details see the recently published errata to the S66 paper.
The MP2C interaction energies were corrected, for details see the recently published errata to the S66 paper.
A24 data set added | 2013-07-02
New data set of 24 small complexes for which very accurate calculations are possible, intended as a benchmark for benchmark-quality methods.
New data set of 24 small complexes for which very accurate calculations are possible, intended as a benchmark for benchmark-quality methods.
X40 data set added | 2012-10-23
Benchmark CCSD(T)/CBS interaction energies and results of the tested methods have been added to the database.
Benchmark CCSD(T)/CBS interaction energies and results of the tested methods have been added to the database.
Correction in the S66 dataset | 2011-07-27
The MP2.5 interaction energies listed in the S66 dataset had been incorrect. The data were replaced with correct correct results.
The MP2.5 interaction energies listed in the S66 dataset had been incorrect. The data were replaced with correct correct results.
Update of the S66 and S66x8 datasets | 2011-07-20
Names of complexes 35-38 have been corrected. This does not affect the assignment of energies to complex numbers.
Names of complexes 35-38 have been corrected. This does not affect the assignment of energies to complex numbers.
S66x8 dataset | 2011-07-20
We're working on making the S66x8 dataset available as soon as possible. Please check back later.
We're working on making the S66x8 dataset available as soon as possible. Please check back later.
Website update | 2010-09-20
The www.begdb.com website has been updated. It is now possible to filter datasets; the table view has been improved.
The www.begdb.com website has been updated. It is now possible to filter datasets; the table view has been improved.