# GMTKN55, subset SIE4x4
# Geometries, charges and spins extraced from GMTKN archive
"h": h.xyz
"h2+_1.0": h2+_1.0.xyz
"h2+_1.25": h2+_1.25.xyz
"h2+_1.5": h2+_1.5.xyz
"h2+_1.75": h2+_1.75.xyz
"h2o": h2o.xyz
"h2o+": h2o+.xyz
"h2o2+_1.0": h2o2+_1.0.xyz
"h2o2+_1.25": h2o2+_1.25.xyz
"h2o2+_1.5": h2o2+_1.5.xyz
"h2o2+_1.75": h2o2+_1.75.xyz
"he": he.xyz
"he+": he+.xyz
"he2+_1.0": he2+_1.0.xyz
"he2+_1.25": he2+_1.25.xyz
"he2+_1.5": he2+_1.5.xyz
"he2+_1.75": he2+_1.75.xyz
"nh3": nh3.xyz
"nh3+": nh3+.xyz
"nh32+_1.0": nh32+_1.0.xyz
"nh32+_1.25": nh32+_1.25.xyz
"nh32+_1.5": nh32+_1.5.xyz
"nh32+_1.75": nh32+_1.75.xyz