Non-self-consistent kinetic energy

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

Configuration

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

Kinetic Energy

Functional Spin-polarized Spin-unpolarized
ref 20095.5862208040 20095.5862208040
TsKS 20095.5885177087 20095.5885177087
TF 19182.4119889081 19182.2569795311
W 7029.48018618678 7029.33699557497
GEA2 19963.4653429288 19963.2944234838
GEA4 20088.4980455687 20088.3222641278
TFW 26211.8921750948 26211.5939751060
TF5W 20588.3080261454 20588.1243786460
P82 19933.2952439857 19933.1846220324
DK87 20059.6188038451 20059.5009722472
LLP 20109.2468234485 20109.0899569170
OL1 20088.3491943689 20088.1779831528
OL2 20098.0593864131 20097.8874567583
P92 19964.9692379431 19964.7982869345
T92 19940.7994237011 19940.6450691760
LC94 20103.8064670997 20103.6471387096
LP97 21807.9100687472 21807.7338432259
VJKS00 19982.7540639330 19982.6386343809
E00 20004.7795319635 20004.5896096135
TW02 20087.0395263420 20086.8841563430
PBE2 27063.7131912851 27063.5607694600
PBE4 20471.5648511749 20471.9478969351
MGGA 20121.9704398604 20121.7966301886
GDS08 7167.46488883672 7167.12456654958
RDA 17869.7364774340 17869.8374328012
APBEK 20108.7453722953 20108.5907646788
revAPBEK 20135.7041597216 20135.5451623010
VT84F 25070.8888729525 25070.7642071894
L04 20073.1914687232 20073.0088929093
L06 20073.1681774049 20072.9895481306
revMGGA 20749.1976528536 20749.0267312077
revMGGAloc 19725.9484435837 19725.8170504188
TFLreg 19879.3663534799 19879.2113440888
LGAPGE 20134.8021240560 20134.6233937406
LGAP 20103.0577895325 20102.8945983838
MVT84F 16951.9151280647 16951.7660034930

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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.