srDFT_SC/new/N2_avdz/data/data_DFT_avdz
2019-11-20 15:52:45 +01:00

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914 B
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# FCI PBE PBEot
1.60 -108.90123829 -0.0982460121 -0.0985009701 -0.0989918862
1.75 -109.13635522 -0.0916960166 -0.0928666930 -0.0933780747
1.90 -109.25124553 -0.0860000888 -0.0879645178 -0.0884973915
2.075 -109.29580135 -0.0804228195 -0.0831431717 -0.0837052372
2.25 -109.28744377 -0.0758499112 -0.0791510580 -0.0797492767
2.75 -109.16912310 -0.0664337642 -0.0706380271 -0.0713941516
3.50 -109.02664555 -0.0547209235 -0.0589672630 -0.0601277724
4.00 -108.99200917 -0.0490696741 -0.0530234681 -0.0543696858
5.00 -108.97820797 -0.0463346722 -0.0499455759 -0.0513832949
7.00 -108.97504627 -0.0460327971 -0.0494772902 -0.0509370403
10.00 -108.97441343 -0.0460662641 -0.0494953948 -0.0509584899