Non-self-consistent kinetic energy

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

Configuration

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

Kinetic Energy

Functional Spin-polarized Spin-unpolarized
ref 21266.8814936530 21266.8814936530
TsKS 21266.8790141042 21266.8790141042
TF 20308.7798506000 20308.7597590054
W 7379.17260613344 7379.15937697648
GEA2 21128.6879179482 21128.6663564473
GEA4 21259.7655761925 21259.7438577274
TFW 27687.9524567334 27687.9191359819
TF5W 21784.6143718267 21784.5916344007
P82 21097.4668718507 21097.4496493518
DK87 21229.5066501316 21229.4875954993
LLP 21282.4921690894 21282.4716549140
OL1 21260.2833026920 21260.2617081165
OL2 21271.1153435529 21271.0936564433
P92 21130.2660373916 21130.2444729896
T92 21102.5125982901 21102.4923495589
LC94 21276.6538634845 21276.6331267334
LP97 23088.4439789932 23088.4211374606
VJKS00 21150.1416700412 21150.1234942754
E00 21171.8163098032 21171.7938290654
TW02 21258.8084862529 21258.7878524844
PBE2 28585.8469363991 28585.8226301691
PBE4 21595.5199382342 21595.5515356857
MGGA 21294.8331356570 21294.8113978212
GDS08 7520.68362191891 7520.65645950303
RDA 18866.9844860950 18867.0224750196
APBEK 21281.6337292693 21281.6131511311
revAPBEK 21309.7966642926 21309.7757070077
VT84F 26477.9515736160 26477.9365119024
L04 21243.6605778713 21243.6382674487
L06 21243.6717249325 21243.6497839465
revMGGA 21952.2766647585 21952.2551027509
revMGGAloc 20876.4140679413 20876.3961567987
TFLreg 21038.8548758700 21038.8347842718
LGAPGE 21308.8092349176 21308.7871473398
LGAP 21275.6802842496 21275.6589789112
MVT84F 17854.3676231522 17854.3484543510

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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.