Non-self-consistent kinetic energy

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

Configuration

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

Kinetic Energy

Functional Spin-polarized Spin-unpolarized
ref 8566.87251724900 8566.87251724900
TsKS 8566.87296537516 8566.87296537516
TF 8128.21188470785 8128.06301679977
W 3394.55139456555 3394.51836657427
GEA2 8505.38426188180 8505.23172419692
GEA4 8567.34584397251 8567.19118910885
TFW 11522.7632792733 11522.5813833740
TF5W 8807.12216362095 8806.96669011462
P82 8487.61389094662 8487.47029825548
DK87 8552.97746559947 8552.83297775673
LLP 8570.00266741349 8569.85318519248
OL1 8562.23860013775 8562.08586050399
OL2 8562.83329714939 8562.67987166820
P92 8506.11442364549 8505.96187895147
T92 8509.40532247539 8509.25829690176
LC94 8568.34963474268 8568.19959123647
LP97 9240.72081779542 9240.55157432628
VJKS00 8505.54704145960 8505.40561240621
E00 8527.15429787155 8526.99832495216
TW02 8562.02814850092 8561.87870967943
PBE2 11906.0104406027 11905.8578921939
PBE4 9209.23896714914 9209.22000142484
MGGA 8581.71375528266 8581.55604364564
GDS08 3478.88417182586 3478.82842142268
RDA 7904.81348180727 7904.78142634580
APBEK 8572.20770847302 8572.05843017118
revAPBEK 8586.27212942049 8586.12186938428
VT84F 11058.9098360340 11058.7591726745
L04 8560.19259596424 8560.03829380375
L06 8559.93501607627 8559.77961036069
revMGGA 8892.16023011032 8892.00661323864
revMGGAloc 8408.35262964145 8408.20691543047
TFLreg 8471.14723088282 8470.99703403421
LGAPGE 8586.42017501646 8586.26593828930
LGAP 8569.62545041477 8569.47416510895
MVT84F 7348.38226249076 7348.29787783280

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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.