Non-self-consistent kinetic energy

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

Configuration

\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 4f^{14} 6s^2 5d^{4}\)

Kinetic Energy

Functional Spin-polarized Spin-unpolarized
ref 15287.5461025820 15287.5461025820
TsKS 15287.5455926758 15287.5455926758
TF 14559.1363518520 14558.5628450274
W 5564.02129762898 5563.71970231061
GEA2 15177.3609404774 15176.7539230620
GEA4 15277.0081187513 15276.3900139975
TFW 20123.1576494810 20122.2825473380
TF5W 15671.9406113778 15671.3067854896
P82 15152.1385298019 15151.6002201492
DK87 15254.1713788421 15253.6302389121
LLP 15289.9608678926 15289.3780352139
OL1 15274.3857352328 15273.7778554354
OL2 15279.7612534097 15279.1507326498
P92 15178.5534597142 15177.9463764064
T92 15168.0881931123 15167.5133659194
LC94 15286.1159723147 15285.5283746452
LP97 16551.8463696541 16551.1943669101
VJKS00 15188.3701070634 15187.8489658077
E00 15210.8973968323 15210.2641147981
TW02 15273.7657009425 15273.1819915790
PBE2 20784.3374160422 20783.6854496555
PBE4 15831.1180843064 15831.2060619781
MGGA 15302.6971135354 15302.0815244237
GDS08 5683.91102133158 5683.45364107473
RDA 13768.8495719424 13769.2900619842
APBEK 15290.8049605383 15290.2224112187
revAPBEK 15312.6334353085 15312.0428650697
VT84F 19266.9713960322 19266.2520697840
L04 15264.9747865121 15264.3510667190
L06 15264.8604449821 15264.2344633320
revMGGA 15803.5304671816 15802.9218301782
revMGGAloc 14999.4674940360 14998.9375062072
TFLreg 15114.4337187826 15113.8554772973
LGAPGE 15312.0107593532 15311.3906491349
LGAP 15286.2133861730 15285.6158056502
MVT84F 12987.0201259093 12987.1993056543

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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.