Non-self-consistent kinetic energy

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

Configuration

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

Kinetic Energy

Functional Spin-polarized Spin-unpolarized
ref 20676.5006255020 20676.5006255020
TsKS 20676.4991618999 20676.4991618999
TF 19741.0173955774 19740.9434008358
W 7203.21762021380 7203.16222666019
GEA2 20541.3749089345 20541.2947593535
GEA4 20669.4098113116 20669.3288973837
TFW 26944.2350157912 26944.1056274959
TF5W 21181.6609196201 21181.5758461678
P82 20510.6913517158 20510.6349154224
DK87 20639.8609330447 20639.7967744045
LLP 20691.1415245406 20691.0662371627
OL1 20669.5906944016 20669.5104157586
OL2 20679.8542219055 20679.7735999936
P92 20542.9156841831 20542.8355224317
T92 20516.9837396635 20516.9095229715
LC94 20685.5037622011 20685.4275047689
LP97 22442.9718367671 22442.8877143599
VJKS00 20561.7472820536 20561.6839880844
E00 20583.5857791561 20583.5007740601
TW02 20668.2037756435 20668.1283827905
PBE2 27818.9659154731 27818.8820223832
PBE4 21029.4181727498 21029.5857722284
MGGA 20703.6632826842 20703.5823283168
GDS08 7342.89507437219 7342.77263924665
RDA 18364.5018437809 18364.6156819160
APBEK 20690.4657772607 20690.3906584605
revAPBEK 20718.0229469116 20717.9461211649
VT84F 25769.0288748660 25768.9900273988
L04 20653.7067367242 20653.6223812418
L06 20653.7005224936 20653.6182713510
revMGGA 21345.9274768569 21345.8473258366
revMGGAloc 20296.5565060893 20296.4916445886
TFLreg 20454.5859896817 20454.5119949302
LGAPGE 20717.0731227000 20716.9905112479
LGAP 20684.6444406860 20684.5659690072
MVT84F 17306.8764866485 17306.8329692030

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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.