#     CAS             PBE           PBEot 
2.30 -198.72979082 -0.3840886108 -0.3549134400
2.50 -198.76279439 -0.3784241082 -0.3499675110
2.725 -198.77485854 -0.3734831414 -0.3456852985
3.00 -198.77449970 -0.3692791841 -0.3420603719
3.50 -198.76436561 -0.3655231285 -0.3387938925
4.00 -198.75772952 -0.3645199459 -0.3378215084
5.00 -198.75405420 -0.3644739650 -0.3375758212
7.00 -198.75402823 -0.3645540467 -0.3375804612
10.0 -198.75420956 -0.3645506787 -0.3375773213