Non-self-consistent kinetic energy

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

Configuration

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

Kinetic Energy

Functional Spin-polarized Spin-unpolarized
ref 13851.8077927020 13851.8077927020
TsKS 13851.8078802867 13851.8078802867
TF 13180.2148651458 13180.1915098264
W 5114.46606073042 5114.44453713271
GEA2 13748.4888718936 13748.4631250634
GEA4 13840.3404813131 13840.3129563909
TFW 18294.6809258762 18294.6360469591
TF5W 14203.1080772919 14203.0804172530
P82 13724.8339483389 13724.8112707096
DK87 13819.3388423217 13819.3203590648
LLP 13851.0387587993 13851.0153073467
OL1 13837.0728676945 13837.0470792508
OL2 13841.2720308770 13841.2461324562
P92 13749.5857370532 13749.5599854771
T92 13742.7251966621 13742.7021668239
LC94 13847.6637704262 13847.6399697784
LP97 14984.1918019522 14984.1652499886
VJKS00 13757.1434000226 13757.1277943774
E00 13779.6029681122 13779.5735566229
TW02 13836.6199498158 13836.5970332631
PBE2 18897.9437113229 18897.9249049728
PBE4 14431.8305435037 14431.8520559206
MGGA 13863.4342955141 13863.4026069322
GDS08 5228.09730560839 5228.06016219306
RDA 12527.9224365649 12527.9079737289
APBEK 13852.2337118345 13852.2109032751
revAPBEK 13872.4674616070 13872.4440584402
VT84F 17523.2087065838 17523.1594804289
L04 13829.3107718348 13829.2860770983
L06 13829.1672462541 13829.1389807496
revMGGA 14325.4582353926 14325.4311481117
revMGGAloc 13588.2919320979 13588.2690466867
TFLreg 13691.1720976475 13691.1465998321
LGAPGE 13871.9479393377 13871.9208591294
LGAP 13848.0046627737 13847.9807606328
MVT84F 11711.1978312572 11711.1596047932

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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.