srDFT_SC/new/H2_avdz/data/data_DFT_full_avdz
2019-10-21 17:04:57 +02:00

17 lines
902 B
Plaintext

# FCI PBE PBEot
0.8 -0.98774534 -0.0065486188 -0.0070891866 -0.0072254868
0.9 -1.05810703 -0.0058903024 -0.0064803621 -0.0066068062
1 -1.10407481 -0.0052964523 -0.0059287305 -0.0060460356
1.1 -1.13340667 -0.0047650583 -0.0054320192 -0.0055410204
1.2 -1.15117357 -0.0042904532 -0.0049847811 -0.0050862804
1.401 -1.16462274 -0.0034837882 -0.0042133532 -0.0043017705
1.6 -1.16099407 -0.0028514453 -0.0035945510 -0.0036720821
1.8 -1.14878299 -0.0023615072 -0.0031019720 -0.0031703322
2 -1.13258840 -0.0019941159 -0.0027198163 -0.0027805850
2.5 -1.08930646 -0.0014193061 -0.0020734609 -0.0021197132
3 -1.05334365 -0.0010681174 -0.0016197159 -0.0016537743
4 -1.01390052 -0.0004378281 -0.0007465653 -0.0007629729
5 -1.00213136 -0.0000839584 -0.0001923422 -0.0001999071
7 -0.99884042 -0.0000020195 -0.0000090251 -0.0000096745
10 -0.99867607 -0.0000000047 -0.0000000632 -0.0000000746