Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 4f^{14} 6s^2 5d^{10} 6p^2\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 19524.0079121620 | 19524.0079121620 |
TsKS | 19524.0095902922 | 19524.0095902922 |
TF | 18632.6235186853 | 18632.5636872452 |
W | 6857.75362737819 | 6857.68807055878 |
GEA2 | 19394.5961439495 | 19394.5290284184 |
GEA4 | 19516.6555906319 | 19516.5849239005 |
TFW | 25490.3771460635 | 25490.2517578040 |
TF5W | 20004.1742441610 | 20004.1013013570 |
P82 | 19365.0014609971 | 19364.9603339741 |
DK87 | 19488.4990863498 | 19488.4582658739 |
LLP | 19536.4661975883 | 19536.4060296501 |
OL1 | 19516.1948987872 | 19516.1276607800 |
OL2 | 19525.3655036788 | 19525.2979897819 |
P92 | 19396.0635775475 | 19395.9964475341 |
T92 | 19373.6239811990 | 19373.5649007020 |
LC94 | 19531.2167279100 | 19531.1554659783 |
LP97 | 21182.8720118864 | 21182.8039913129 |
VJKS00 | 19412.8909832497 | 19412.8538110056 |
E00 | 19434.9995010900 | 19434.9209441787 |
TW02 | 19514.9780553232 | 19514.9191993035 |
PBE2 | 26319.7776638660 | 26319.7288202266 |
PBE4 | 19922.4224721186 | 19922.5728537698 |
MGGA | 19549.2990758235 | 19549.2302731692 |
GDS08 | 6993.82350114829 | 6993.64361776653 |
RDA | 17384.5642131255 | 17384.5448438669 |
APBEK | 19536.1359450058 | 19536.0774470221 |
revAPBEK | 19562.4976004408 | 19562.4371534596 |
VT84F | 24383.2061204132 | 24383.1352748162 |
L04 | 19501.7355751663 | 19501.6635242271 |
L06 | 19501.6993486283 | 19501.6283436417 |
revMGGA | 20161.7257587286 | 20161.6586426112 |
revMGGAloc | 19164.2897653738 | 19164.2407480773 |
TFLreg | 19312.8746452957 | 19312.8148138522 |
LGAPGE | 19561.6199389544 | 19561.5486507719 |
LGAP | 19530.5715887569 | 19530.5093275853 |
MVT84F | 16491.0664462007 | 16490.9740647134 |
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.