Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 4f^{14} 6s^1 5d^{10}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 17865.3996421110 | 17865.3996421110 |
TsKS | 17865.3995487757 | 17865.3995487757 |
TF | 17037.3535406346 | 17037.3385007076 |
W | 6355.66284684277 | 6355.62279192581 |
GEA2 | 17743.5383013949 | 17743.5188109216 |
GEA4 | 17856.9097117709 | 17856.8802045781 |
TFW | 23393.0163874774 | 23392.9612926334 |
TF5W | 18308.4861100031 | 18308.4630590928 |
P82 | 17715.6071416188 | 17715.5888899876 |
DK87 | 17830.8158694648 | 17830.7730621719 |
LLP | 17874.0023672172 | 17873.9877237019 |
OL1 | 17855.5644709631 | 17855.5449415936 |
OL2 | 17863.2049738101 | 17863.1853786757 |
P92 | 17744.8990889055 | 17744.8795895082 |
T92 | 17727.3213871542 | 17727.3071479642 |
LC94 | 17869.3048046515 | 17869.2898149396 |
LP97 | 19369.2573195933 | 19369.2402211504 |
VJKS00 | 17758.9137638206 | 17758.9246893628 |
E00 | 17781.3051595398 | 17781.2670699008 |
TW02 | 17854.5866367446 | 17854.5735814912 |
PBE2 | 24156.8743266719 | 24156.8766474098 |
PBE4 | 18324.3473742474 | 18324.3298307207 |
MGGA | 17886.6084493066 | 17886.5854662430 |
GDS08 | 6486.59704347518 | 6486.49132579116 |
RDA | 15972.4765393780 | 15972.4136882784 |
APBEK | 17874.1438692531 | 17874.1308701377 |
revAPBEK | 17898.7534270235 | 17898.7402534107 |
VT84F | 22383.9493668458 | 22383.8767013885 |
L04 | 17843.0948368973 | 17843.0878110829 |
L06 | 17843.0307957060 | 17843.0195002369 |
revMGGA | 18456.1491173246 | 18456.1296271714 |
revMGGAloc | 17533.9825794501 | 17533.9741492062 |
TFLreg | 17667.1265606722 | 17667.1115211508 |
LGAPGE | 17897.9799315772 | 17897.9557001928 |
LGAP | 17868.9481827154 | 17868.9357123161 |
MVT84F | 15086.9001267036 | 15086.8006629455 |
Disclaimer:
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.