srDFT_SC/new/F2_avdz/data/data_DFT_avdz
2019-11-20 15:52:45 +01:00

12 lines
719 B
Plaintext

# FCI PBE PBEot
2.30 -199.10643468 -0.1634814630 -0.1619338947 -0.1622195502
2.50 -199.13977947 -0.1603363529 -0.1590684202 -0.1593932400
2.725 -199.15003555 -0.1575545067 -0.1565069419 -0.1568763531
3.00 -199.14482963 -0.1551431450 -0.1542421021 -0.1546639248
3.50 -199.12407736 -0.1530417344 -0.1521272993 -0.1526267012
4.00 -199.11028294 -0.1525878207 -0.1515269117 -0.1520727023
5.00 -199.10187328 -0.1527346876 -0.1515042849 -0.1520803824
7.00 -199.10189097 -0.1522751788 -0.1510204354 -0.1516036069
10.0 -199.10083986 -0.1523537324 -0.1510888639 -0.1516729035