Non-self-consistent kinetic energy

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

Configuration

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

Kinetic Energy

Functional Spin-polarized Spin-unpolarized
ref 10034.9523639460 10034.9523639460
TsKS 10034.9526295607 10034.9526295607
TF 9529.55089328516 9524.96916724975
W 3886.63483890202 3885.83613881977
GEA2 9961.39920871871 9956.72873822972
GEA4 10031.9633038464 10027.2603264233
TFW 13416.1857321871 13410.8053060695
TF5W 10306.8778610655 10302.1363950137
P82 9941.83427074887 9937.31376101182
DK87 10015.6696531269 10011.0599241695
LLP 10036.6755882921 10032.0601049121
OL1 10027.2042039616 10022.5281659074
OL2 10028.6658441784 10023.9690291825
P92 9962.23443928075 9957.56380061761
T92 9963.23549184935 9958.68910766521
LC94 10034.5615097701 10029.9342804429
LP97 10833.8611951657 10828.6523679651
VJKS00 9963.68532064240 9959.17706416183
E00 9985.90494148398 9981.19242449993
TW02 10026.9507004142 10022.3217662773
PBE2 13861.4444438790 13856.4784294528
PBE4 10676.6142219338 10673.9971243819
MGGA 10048.8462874872 10044.1439564522
GDS08 3980.14971509293 3979.22751183184
RDA 9199.65835181183 9199.84476111833
APBEK 10038.6751026203 10034.0486804738
revAPBEK 10054.5388970050 10049.8923024211
VT84F 12867.5135418682 12862.7312586661
L04 10023.7129767768 10018.9923838080
L06 10023.4813733941 10018.7733803895
revMGGA 10402.6798029891 10398.0093173005
revMGGAloc 9846.51852012476 9842.06853945431
TFLreg 9919.78738944505 9915.20560640092
LGAPGE 10054.5057790547 10049.8042932118
LGAP 10035.6153023407 10030.9489173945
MVT84F 8570.44832241251 8571.05351746194

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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.