Non-self-consistent kinetic energy

Density Hartree-Fock
Basis Slater-type functions
Integration grid Double exponential
Fractional occupation Yes
Units Hartree atomic units

Configuration

\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 6s^2 4f^{11}\)

Kinetic Energy

Functional Spin-polarized Spin-unpolarized
ref 12065.2896436770 12065.2896436770
TsKS 12065.2900651586 12065.2900651586
TF 11466.5986098646 11465.1432279041
W 4547.49192388014 4547.27821746298
GEA2 11971.8754902957 11970.3963631778
GEA4 12053.9126863446 12052.4262927033
TFW 16014.0905337447 16012.4214453671
TF5W 12376.0969946406 12374.5988713967
P82 11950.1542293479 11948.6988734991
DK87 12035.1292787568 12033.6545957647
LLP 12061.7789929426 12060.3127576217
OL1 12049.8743933425 12048.3935768469
OL2 12052.6959709957 12051.2085738203
P92 11972.8516314911 11971.3724597849
T92 11970.0844993572 11968.6398929250
LC94 12058.9940016778 12057.5249534332
LP97 13036.0327691295 13034.3781889376
VJKS00 11977.5453805127 11976.1021347679
E00 11999.9445139312 11998.4562598876
TW02 12049.5664891385 12048.0958721031
PBE2 16544.2644465207 16542.6826499872
PBE4 12681.2983870385 12680.0436856002
MGGA 12074.2943991095 12072.8080861815
GDS08 4652.21060890257 4651.97102213526
RDA 10977.0902744135 10977.1591086301
APBEK 12063.3826355787 12061.9125061475
revAPBEK 12081.6041217583 12080.1292131621
VT84F 15347.6238507473 15346.0073081669
L04 12044.1589975887 12042.6699698674
L06 12043.9809196345 12042.4938311908
revMGGA 12486.3070434305 12484.8279135924
revMGGAloc 11832.8791981847 11831.4590729072
TFLreg 11922.1401507436 11920.6847543215
LGAPGE 12081.2706231873 12079.7837304023
LGAP 12059.6561117807 12058.1767294699
MVT84F 10250.5702140758 10248.9351111462

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To the best of our knowledge, the information contained herein is accurate and reliable as of the date of publication; however, we do not assume any liability whatsoever for the accuracy and completeness of the above information.