Data for "Understanding density driven errors via reaction barrier heights"

Contains gzipped tarballs for BH76 data, inputs, and outputs computed with PySCF and the UTEP-NRLMOL code. Contents: r2SCAN_BH76_FODs.tar.gz : all relaxed Fermi orbital descriptors (FODs) computed self-consistently for r²SCAN-FLOSIC All entries are space-separated The first line contains the number of up-spin FODs followed by the number of down-spin FODs The first three values in each ensuing line are the x, y, and z coordinates of the FOD results_aug-cc-pvqz.tar.gz : all PySCF inputs/outputs for BH76 computed using the aug-cc-pVQZ basis set (spherical representation) DFAs = HF/EXOA, LSDA, PBE, BLYP, SCAN, r²SCAN, M06-L, MN15-L, B3LYP, LC-wPBE And DFA @ DFA2, where DFA2 = HF, LSDA, LC-wPBE results_def2-QZVP.tar.gz : all PySCF inputs/outputs for BH76 computed using the def2-QZVP basis set (spherical representation) DFAs = HF/EXOA, LSDA, PBE, SCAN, r²SCAN, LC-wPBE And DFA @ DFA2, where DFA2 = HF, LC-wPBE results_NRLMOL_cart.tar.gz : all PySCF inputs/outputs for BH76 computed using the default NRLMOL (density-functional optimized or DFO) basis set (Cartesian representation) DFAs = HF/EXOA, LSDA, PBE, SCAN, r²SCAN, LC-wPBE And DFA @ DFA2, where DFA2 = HF, LC-wPBE FLOSIC.tar.gz : data computed using the UTEP-NRLMOL code (NRLMOL basis set, Cartesian representation) DFAs = LSDA, PBE, SCAN, r²SCAN And DFA@SCAN-FLOSIC DC_DFT_processed_data.tar.gz : processed density-driven and functional-driven errors, and density sensitivity data r2SCAN_hybids.tar.gz : self-consistent r2 SCAN hybrid calculations (R2X-<em>x</em>) and DFA@R2X-<em>x</em> calculations All PySCF input/output, aug-cc-pVQZ basis (spherical representation) <em>x </em>= 0, 0.1, 0.2, 0.25, 0.3, 0.4, 0.5, 0.6, 0.7, 0.75, 0.8, 0.9, 1.0 DFA = LSDA, PBE, BLYP, SCAN, r2SCAN, B3LYP, LC-wPBE SCAN_hybids.tar.gz : self-consistent SCAN hybrid calculations (SX-<em>x</em>) and DFA@SX-<em>x</em> calculations All PySCF input/output, aug-cc-pVQZ basis (spherical representation) <em>x </em>= 0, 0.1, 0.25, 0.5, 0.75, 1.0 DFA = LSDA, PBE, SCAN, r2SCAN, LC-wPBE