srDFT_SC/new/N2_avdz/data/data_DFT_avdz
2019-10-01 19:13:31 +02:00

14 lines
643 B
Plaintext

# FCI PBE PBEot
1.60 -108.90123829 -0.0980719240 -0.0984224948
1.75 -109.13635522 -0.0915118985 -0.0927823857
1.90 -109.25124553 -0.0858187036 -0.0878857289
2.075 -109.29580135 -0.0802478399 -0.0830724551
2.25 -109.28744377 -0.0756736780 -0.0790787663
2.75 -109.16912310 -0.0661057515 -0.0703936636
3.50 -109.02664555 -0.0540145688 -0.0582581466
4.00 -108.99200917 -0.0487075988 -0.0526534211
5.00 -108.97820797 -0.0463179058 -0.0498556751
7.00 -108.97504627 -0.0459557094 -0.0493997973
10.00 -108.97441343 -0.0460093508 -0.0494382171