srDFT_SC/new/O2_avdz/data/data_DFT_avdz

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2019-11-22 20:00:08 +01:00
# FCI PBE PBEot
2019-11-20 15:52:45 +01:00
1.95 -149.94296401 -0.1211165646 -0.1217246462 -0.1219164052
2.10 -150.00097455 -0.1173567665 -0.1184401357 -0.1186484006
2.2816 -150.02322959 -0.1138127455 -0.1153160468 -0.1155467110
2.40 -150.02114553 -0.1119636281 -0.1136695059 -0.1139164367
2.60 -150.00330654 -0.1094382944 -0.1113919964 -0.1116692884
3.00 -149.95082519 -0.1058301529 -0.1080451209 -0.1084011985
4.00 -149.86390780 -0.1003285876 -0.1023277275 -0.1031294995
5.00 -149.85427735 -0.0995309818 -0.1012955100 -0.1022156647
2019-11-22 20:00:08 +01:00
7.00 -149.85252264 -0.0994978454 -0.1011994075 -0.1021290581
10.0 -149.85251916 -0.0995327208 -0.1012973651 -0.1022171223