srDFT_SC/new/H10_vtz/data/data_DFT_vtz
2019-10-02 18:43:27 +02:00

12 lines
473 B
Plaintext

# FCI PBE PBEot
1.2 -5.13118 -0.0116376488 -0.0161585033
1.4 -5.47756 -0.0093766279 -0.0137328286
1.6 -5.61985 -0.0078030710 -0.0120268362
1.8 -5.65330 -0.0066579864 -0.0107603317
2.0 -5.62892 -0.0057366843 -0.0097018256
2.4 -5.50663 -0.0044130142 -0.0080891202
2.8 -5.36307 -0.0034785473 -0.0068192547
3.2 -5.23817 -0.0026485147 -0.0055418543
3.6 -5.14463 -0.0019039401 -0.0042682339
100.0 -4.998098113018433 0. 0.