srDFT_G2/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ
2018-12-19 11:48:30 +01:00

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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0937098694 -0.0889846180
0.000001 0.000001 -0.0937372366 -0.0891274586
0.000001 0.00001 -0.0937521851 -0.0893830134
0.000001 0.0001 -0.0941244986 -0.0910885754
0.000001 0.001 -0.0948816291 -0.0957486829