srDFT_SC/new/POUBELLE/H2_avtz/data/data_DFT_avtz

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2019-10-21 17:04:57 +02:00
# FCI PBE PBEot
0.8 -1.01572072342232 -0.0027514871 -0.0035434055 -0.0035532869
0.9 -1.08017011921229 -0.0024707675 -0.0032604511 -0.0032699084
1 -1.12167539872052 -0.0022291306 -0.0030128819 -0.0030219488
1.1 -1.14761244402079 -0.0020179660 -0.0027930306 -0.0028017339
1.2 -1.16277297898841 -0.0018322362 -0.0025966399 -0.0026050064
1.401 -1.17263388078596 -0.0015238011 -0.0022628398 -0.0022706299
1.6 -1.16692025990694 -0.0012863136 -0.0019962490 -0.0020035920
1.8 -1.15355385610108 -0.0010971719 -0.0017743619 -0.0017812600
2 -1.1367403452352 -0.0009450133 -0.0015877050 -0.0015941183
2.5 -1.09275627513954 -0.0006674350 -0.0012191050 -0.0012243517
3 -1.05634660301335 -0.0004519956 -0.0008975904 -0.0009017477
4 -1.01576691073486 -0.0001369097 -0.0003480540 -0.0003503654
5 -1.00332750482595 -0.0000272412 -0.0000963207 -0.0000974825
7 -0.999827161999526 -0.0000007404 -0.0000056698 -0.0000058980
10 -0.99965045434706 -0.0000000018 -0.0000000497 -0.0000000567