Table 1.

Data layout in the provided HDF5 file. Nc is the number of conformations and Na is the number of atoms.

Property	Key	Units	Type	Shape
Atomic Positions	‘coordinates’	Å	float32	(Nc, Na, 3)
Atomic Numbers	‘atomic_numbers’	—	uint8	(Na)
Total Energy	‘wb97x_dz.energy’	Ha	float64	(Nc)
	‘wb97x_tz.energy’
	‘ccsd(t)_cbs.energy’
HF Energy	‘hf_dz.energy’	Ha	float64	(Nc)
	‘hf_tz.energy’
	‘hf_qz.energy’
NPNO-CCSD(T)	‘npno_ccsd(t)_dz.corr_energy’	Ha	float64	(Nc)
Correlation	‘npno_ccsd(t)_tz.corr_energy’
Energy	‘npno_ccsd(t)_qz.corr_energy’
MP2	‘mp2_dz.corr_energy’	Ha	float64	(Nc)
Correlation	‘mp2_tz.corr_energy’
Energy	‘mp2_qz.corr_energy’
Atomic Forces	‘wb97x_dz.forces’	Ha/Å	float32	(Nc, Na, 3)
	‘wb97x_tz.forces’
Molecular	‘wb97x_dz.dipole’	e Å	float32	(Nc, 3)
Electric	‘wb97x_tz.dipole’
Moments	‘wb97x_tz.quadrupole’	e AA2		(Nc, 6)
Atomic	‘wb97x_dz.cm5_charges’	e	float32	(Nc, Na)
Charges	‘wb97x_dz.hirshfeld_charges’
	‘wb97x_tz.mbis_charges’
Atomic	‘wb97x_tz.mbis_dipoles’	a.u.	float32	(Nc, Na)
Electric	‘wb97x_tz.mbis_quadrupoles’
Moments	‘wb97x_tz.mbis_octupoles’
Atomic Volumes	‘wb97x_tz.mbis_volumes’	a.u.	float32	(Nc, Na)