{Large|Big|Huge|Massive|Substantial|Significant} benchmark sets like GMTKN55 [Goerigk et al., Phys.Chem. Chem. Phys., 2017, 19, 32184] let us analyse theperformance of density functional theory {over|more than} a diverserange of systems and bonding {types|kinds|varieties|sorts|forms}. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, assess_x0002_ing {over|more than} {a large|a sizable|a big} and diverse set can miss {cases|instances|circumstances|situations} whereapproaches fail badly, {and can|and may} give a misleading senseof {security|safety}. To this {end|finish} we introduce a series of ‘poison’benchmark sets, P30-5, P30-10 and P30-20, comprisingsystems with {up to|as much as} {5|five}, {10|ten} and 20 atoms, respectively. Thesesets represent {the most|probably the most|essentially the most|one of the most|by far the most} difficult-to-model systems inGMTKN55. We {expect|anticipate|count on} them {to be|to become} {useful|helpful|beneficial|valuable} in {developing|creating|building|establishing} newapproximations, identifying weak points in {existing|current} ones,and to {aid|help} in {selecting|choosing|picking|deciding on} {appropriate|suitable|proper|acceptable} DFAs for computationalstudies involving {difficult|tough|challenging|hard|tricky|complicated} physics, e.g. catalysis. rac-BI-DIME structure 1450879-67-0 Data Sheet PMID:24518703
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