#     CAS             PBE           PBEot 
2.30 -198.78932893 -0.3845794429 -0.3552024244
2.50 -198.82051806 -0.3788226523 -0.3501889549
2.725 -198.83035201 -0.3737292930 -0.3457937223
3.00 -198.82746902 -0.3693034749 -0.3420006396
3.50 -198.81479626 -0.3652533428 -0.3384995811
4.00 -198.80737539 -0.3641954119 -0.3374768417
5.00 -198.80399167 -0.3642105879 -0.3373069957
7.00 -198.80406767 -0.3643103572 -0.3373354250
10.0 -198.80413309 -0.3643104693 -0.3373345161