srDFT_SC/new/H2_avtz/plots/data_DFT_full_avtz
2019-10-21 17:04:57 +02:00

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# FCI PBE PBEot
0.8 -1.01572072342232 -0.0017973640 -0.0022859977 -0.0023117493
0.9 -1.08017011921229 -0.0015797450 -0.0020577585 -0.0020799135
1 -1.12167539872052 -0.0013966368 -0.0018624337 -0.0018817067
1.1 -1.14761244402079 -0.0012403291 -0.0016929430 -0.0017098657
1.2 -1.16277297898841 -0.0011059127 -0.0015449079 -0.0015599003
1.401 -1.17263388078596 -0.0008896207 -0.0013013658 -0.0013134615
1.6 -1.16692025990694 -0.0007303200 -0.0011159327 -0.0011260759
1.8 -1.15355385610108 -0.0006097484 -0.0009700102 -0.0009787573
2 -1.1367403452352 -0.0005181405 -0.0008546956 -0.0008624223
2.5 -1.09275627513954 -0.0003661272 -0.0006498065 -0.0006558656
3 -1.05634660301335 -0.0002556764 -0.0004845685 -0.0004892042
4 -1.01576691073486 -0.0000822454 -0.0001924415 -0.0001944279
5 -1.00332750482595 -0.0000167048 -0.0000540326 -0.0000548009
7 -0.999827161999526 -0.0000005052 -0.0000037628 -0.0000039629
10 -0.99965045434706 -0.0000000012 -0.0000000450 -0.0000000517