Methods
Methods generally include the level of theory of at which properties were calculated, followed, if appropriate, by the exchange-correlation functional and additional corrections.
| Method Notation | Notes |
|---|---|
DFT |
Density Functional Theory |
CCSD |
Coupled Cluster Singles and Doubles |
CCSD(T) |
Coupled Cluster Single, Double and perturbative Triple excitations |
IP |
An interactive potential or force field method |
D3 |
Grimme's D3 dispersion correction |
TS |
Tkatchenko–Scheffler dispersion method |
BJ |
Becke-Johnson damping |
Implementations of methods and the names of methods may not be consistent across software and datasets. For purposes of comparison and search, we may change capitalization of software or methods from that reported in publications or data files.
For details on implementation, please check the metadata columns in our dataset parquet files, the documentation for the software listed for each dataset, the publication(s) and the data links included on each dataset page and search result, or the original files (available from the Download Original Data Files links on each dataset page or search result).