Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 4f^{14} 6s^2 5d^{2}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 14321.2495465280 | 14321.2495465280 |
TsKS | 14321.2502112277 | 14321.2502112277 |
TF | 13630.8638890459 | 13630.7506387210 |
W | 5262.11116880232 | 5262.02940159756 |
GEA2 | 14215.5429078017 | 14215.4205722319 |
GEA4 | 14309.9542514606 | 14309.8270074137 |
TFW | 18892.9750578482 | 18892.7800403186 |
TF5W | 14683.2861228064 | 14683.1565190405 |
P82 | 14191.3868241543 | 14191.2837232203 |
DK87 | 14288.3656527704 | 14288.2713554831 |
LLP | 14321.3918999063 | 14321.2774569395 |
OL1 | 14306.8937583928 | 14306.7712357106 |
OL2 | 14311.4700009834 | 14311.3469470956 |
P92 | 14216.6711957182 | 14216.5488421869 |
T92 | 14208.6676098909 | 14208.5549844019 |
LC94 | 14317.8626715144 | 14317.7468665492 |
LP97 | 15496.5211894904 | 15496.3924385855 |
VJKS00 | 14224.9758355939 | 14224.8850810049 |
E00 | 14247.4507168652 | 14247.3178699364 |
TW02 | 14306.3930897814 | 14306.2796238533 |
PBE2 | 19515.2753451978 | 19515.1632229360 |
PBE4 | 14890.2905549534 | 14890.3950070707 |
MGGA | 14333.9478552609 | 14333.8226261595 |
GDS08 | 5377.78261166768 | 5377.64973803200 |
RDA | 12934.9488437145 | 12934.9683764472 |
APBEK | 14322.4750986713 | 14322.3620318744 |
revAPBEK | 14343.2323564869 | 14343.1169288149 |
VT84F | 18093.8891407345 | 18093.7218907996 |
L04 | 14298.5920812539 | 14298.4657329918 |
L06 | 14298.4594395752 | 14298.3286432765 |
revMGGA | 14808.6897440273 | 14808.5659156151 |
revMGGAloc | 14049.5775781872 | 14049.4722855309 |
TFLreg | 14156.6678137286 | 14156.5504124149 |
LGAPGE | 14342.6725735933 | 14342.5458877601 |
LGAP | 14318.1221256101 | 14318.0045511040 |
MVT84F | 12105.2638112602 | 12105.1936528240 |
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.