srDFT_G2/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ

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2018-12-19 11:48:30 +01:00
# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.2049433452 -0.2027925507
0.000001 0.000001 -0.2049859524 -0.2032509722
0.000001 0.00001 -0.2049359167 -0.2036759737
0.000001 0.0001 -0.2053523037 -0.2069171911
0.000001 0.001 -0.2063360624 -0.2163839413