Repository of the G2/97 dataset (https://doi.org/10.1063/1.473182) electronic density cubes computed at the SVWN/aug-cc-pVQZ level of theory using NWChem 6.6 with xfine grid setting.
Title of cube file contains (All energies are in Hartrees):
002 KE= 38.459547144879 Etot= -38.743315813778 EeN= -102.042477768983 EH= 24.401208370549 Ex= -5.112446466725 Ec= -0.482259927759 ENN= 6.033112834261 N= 8.000000012604
file number in G2 set
Kinetic energy (KE)
Total DFT energy (Etot)
Electron-nuclear energy (EeN)
Hartree energy (coulomb repulsion energy) (EH)
Exchange energy (Ex)
Correlation energy (Ec)
Nuclear-nuclear repulsion energy (ENN)
Number of electron (integral of density) (N)