2
Element μPBE μFERE
PBE μRPBE μFERE
RPBE μPBE+U μFERE
PBE+U μTPSS μFERE
TPSS μmBEEF μFERE
mBEEF
Rh -7.321 -7.309 -6.677 -6.506 -4.927 -5.661 -14.047 -13.963 -123.897 -123.991
Pd -3.924 -4.008 -3.295 -3.329 -3.061 -3.411 -10.189 -10.504 -124.77 -124.889
Ag -3.0 -2.887 -2.478 -2.396 -2.708 -2.781 -9.091 -9.053 -128.335 -128.251
La -4.631 -3.922 -4.265 -3.488 -3.024 -2.722 -8.023 -7.424 -173.66 -173.225
Hf -7.515 -7.06 -7.109 -6.481 -5.042 -4.645 -0.351 -0.011 -260.384 -259.967
Ta -9.891 -9.938 -9.399 -9.355 -6.598 -6.798 -2.094 -2.232 -269.497 -269.265
Re -11.673 -12.234 -11.081 -11.474 -7.951 -8.59 -2.586 -2.987 -284.828 -284.711
Os -11.221 -13.821 -10.593 -13.804 -7.776 -10.239 -1.414 -3.323 -291.189 -292.814
Ir -9.401 -9.509 -8.77 -8.704 -6.671 -7.443 0.959 1.13 -296.091 -295.784
Pt -6.487 -6.575 -5.834 -5.854 -5.086 -5.641 4.667 4.937 -299.885 -299.82
Au -3.251 -3.608 -2.665 -3.115 -2.951 -3.324 8.892 8.668 -303.481 -303.752
C -9.224 -9.041 -8.808 -8.669 -9.224 -9.069 -10.548 -10.54 -15.405 -15.242
N -8.482 -8.396 -8.301 -7.956 -8.482 -8.257 -10.078 -10.218 -15.89 -15.906
O -5.296 -5.071 -5.164 -4.716 -5.296 -5.097 -7.237 -7.227 -14.146 -14.106
F -1.982 -1.85 -1.879 -1.656 -1.982 -1.964 -4.51 -4.409 -12.572 -12.793
P -5.362 -5.547 -5.054 -5.272 -5.362 -5.45 -10.024 -9.84 -27.769 -27.902
S -4.058 -3.904 -3.841 -3.621 -4.058 -3.859 -9.091 -8.903 -28.577 -28.491
Cl -1.73 -1.531 -1.635 -1.371 -1.73 -1.581 -6.86 -6.999 -28.461 -28.506
Se -3.476 -3.419 -3.236 -3.145 -3.476 -3.373 -10.962 -10.879 -78.331 -78.242
Br -1.604 -1.373 -1.395 -1.189 -1.604 -1.413 -8.654 -9.018 -80.263 -80.1
I -1.483 -1.382 -1.26 -1.199 -1.483 -1.422 -5.923 -6.25 -153.497 -153.435
V -8.538 -8.414 -8.048 -7.84 -5.245 -5.705 -15.485 -15.407 -48.275 -48.239
Cr -9.447 -9.001 -8.887 -8.428 -5.931 -7.736 -16.616 -16.204 -51.629 -51.838
Mn -9.811 -9.101 -9.271 -8.738 -7.11 -8.23 -17.157 -16.631 -54.674 -54.865
Fe -9.077 -8.501 -8.596 -8.011 -7.039 -7.314 -16.46 -15.848 -56.897 -56.463
Co -8.376 -8.188 -7.876 -7.533 -6.122 -6.337 -15.79 -15.601 -58.893 -58.915
Ni -7.278 -6.915 -6.757 -6.363 -5.539 -5.416 -14.815 -14.428 -60.806 -60.529
Cu -3.81 -3.506 -3.307 -2.99 -3.373 -3.243 -11.163 -10.928 -60.624 -60.321
W -11.589 -12.593 -11.051 -12.076 -8.108 -9.06 -3.176 -3.858 -278.013 -278.279