srDFT_SC/new/POUBELLE/C2_avdz/data/data_DFT_avdz

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2019-11-20 15:52:45 +01:00
# FCI PBE PBEot
2.00 -75.63821601 -0.0503129691 -0.0522599878 -0.0527773703
2.10 -75.68714922 -0.0473382062 -0.0497167843 -0.0502435810
2.3474 -75.73559168 -0.0411769150 -0.0444389328 -0.0449986036
2.5 -75.73426797 -0.0381744282 -0.0418478598 -0.0424317505
2.7 -75.71461210 -0.0350479230 -0.0391295460 -0.0397601093
3.00 -75.67235700 -0.0317316883 -0.0362139952 -0.0369030793
3.50 -75.62602331 -0.0368817201 -0.0420240295 -0.0425686630
4.00 -75.58326914 -0.0337756258 -0.0389329564 -0.0395812842
5.00 -75.53435271 -0.0272890536 -0.0313548745 -0.0322251698
7.00 -75.53169462 -0.0276138241 -0.0315325862 -0.0324360059
10.0 -75.53168964 -0.0276990350 -0.0316110473 -0.0325314181