srDFT_G2/Data/data_srDFT/data_VDZ/data_CO2_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 -0.2649054642 -0.2623258175
0.000001 0.000001 -0.2649940407 -0.2630765434
0.000001 0.00001 -0.2650100406 -0.2637973105
0.000001 0.0001 -0.2656362678 -0.2682143577
0.000001 0.001 -0.2667695050 -0.2776765143