srDFT_G2/Data/data_srDFT/data_VTZ/data_C2H2_cc-pVTZ
2018-12-19 11:48:30 +01:00

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# thresh_dens thresh_WF LDA_PSI PBE_PSI
0.000001 0.0000001 -0.0830413147 -0.0827202255
0.000001 0.000001 -0.0831932125 -0.0831580758