srDFT_SC/new/H10_vdz/data/data_DFT_vdz
2019-10-17 18:30:43 +02:00

24 lines
736 B
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# FCI PBE PBEot
1.0 -4.21954 -0.0466029578 -0.0515577077 -0.0518463428
1.2 -5.02812 -0.0383452958 -0.0440510001 -0.0443282508
1.4 -5.40966 -0.0301341085 -0.0364295026 -0.0366975553
1.6 -5.57110 -0.0244450932 -0.0309825033 -0.0312456848
1.8 -5.61486 -0.0205272546 -0.0271236159 -0.0273873687
2.0 -5.59552 -0.0175552801 -0.0241097262 -0.0243742508
2.4 -5.47661 -0.0133209625 -0.0195342766 -0.0197986621
2.8 -5.33470 -0.0104371928 -0.0160256596 -0.0162931579
3.2 -5.21270 -0.0082864860 -0.0130575966 -0.0133321138
3.6 -5.12397 -0.0065215061 -0.0103761851 -0.0106567854
100.0 -4.9927840341958465 0. 0. 0.