Sample Name	Protocol REF	Assay Name	Raw Data File	Comment[Data Repository]	Comment[Data Record Accession]	Comment[Data Record URI]
G4MP2 theory	ab initio calculations	G4MP2 calculation results of output_000001-009999.tar.gz	output_000001-009999.tar.gz	figshare	doi:10.6084/m9.figshare.c.4351631	https://doi.org/10.6084/m9.figshare.c.4351631
G4MP2 theory	ab initio calculations	G4MP2 calculation results of output_010000-019999.tar.gz	output_010000-019999.tar.gz	figshare	doi:10.6084/m9.figshare.c.4351631	https://doi.org/10.6084/m9.figshare.c.4351631
G4MP2 theory	ab initio calculations	G4MP2 calculation results of output_020000-029999.tar.gz	output_020000-029999.tar.gz	figshare	doi:10.6084/m9.figshare.c.4351631	https://doi.org/10.6084/m9.figshare.c.4351631
G4MP2 theory	ab initio calculations	G4MP2 calculation results of output_030000-039999.tar.gz	output_030000-039999.tar.gz	figshare	doi:10.6084/m9.figshare.c.4351631	https://doi.org/10.6084/m9.figshare.c.4351631
G4MP2 theory	ab initio calculations	G4MP2 calculation results of output_040000-049999.tar.gz	output_040000-049999.tar.gz	figshare	doi:10.6084/m9.figshare.c.4351631	https://doi.org/10.6084/m9.figshare.c.4351631
G4MP2 theory	ab initio calculations	G4MP2 calculation results of output_050000-059999.tar.gz	output_050000-059999.tar.gz	figshare	doi:10.6084/m9.figshare.c.4351631	https://doi.org/10.6084/m9.figshare.c.4351631
G4MP2 theory	ab initio calculations	G4MP2 calculation results of output_060000-069999.tar.gz	output_060000-069999.tar.gz	figshare	doi:10.6084/m9.figshare.c.4351631	https://doi.org/10.6084/m9.figshare.c.4351631
G4MP2 theory	ab initio calculations	G4MP2 calculation results of output_070000-079999.tar.gz	output_070000-079999.tar.gz	figshare	doi:10.6084/m9.figshare.c.4351631	https://doi.org/10.6084/m9.figshare.c.4351631
G4MP2 theory	ab initio calculations	G4MP2 calculation results of output_080000-089999.tar.gz	output_080000-089999.tar.gz	figshare	doi:10.6084/m9.figshare.c.4351631	https://doi.org/10.6084/m9.figshare.c.4351631
G4MP2 theory	ab initio calculations	G4MP2 calculation results of output_090000-099999.tar.gz	output_090000-099999.tar.gz	figshare	doi:10.6084/m9.figshare.c.4351631	https://doi.org/10.6084/m9.figshare.c.4351631
G4MP2 theory	ab initio calculations	G4MP2 calculation results of output_100000-109999.tar.gz	output_100000-109999.tar.gz	figshare	doi:10.6084/m9.figshare.c.4351631	https://doi.org/10.6084/m9.figshare.c.4351631
G4MP2 theory	ab initio calculations	G4MP2 calculation results of output_110000-119999.tar.gz	output_110000-119999.tar.gz	figshare	doi:10.6084/m9.figshare.c.4351631	https://doi.org/10.6084/m9.figshare.c.4351631
G4MP2 theory	ab initio calculations	G4MP2 calculation results of output_120000-129999.tar.gz	output_120000-129999.tar.gz	figshare	doi:10.6084/m9.figshare.c.4351631	https://doi.org/10.6084/m9.figshare.c.4351631
G4MP2 theory	ab initio calculations	G4MP2 calculation results of output_130000-133885.tar.gz	output_130000-133885.tar.gz	figshare	doi:10.6084/m9.figshare.c.4351631	https://doi.org/10.6084/m9.figshare.c.4351631
