Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 4f^{14} 6s^2 5d^{10} 6p^3\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 20095.5862208040 | 20095.5862208040 |
TsKS | 20095.5885177087 | 20095.5885177087 |
TF | 19182.4119889081 | 19182.2569795311 |
W | 7029.48018618678 | 7029.33699557497 |
GEA2 | 19963.4653429288 | 19963.2944234838 |
GEA4 | 20088.4980455687 | 20088.3222641278 |
TFW | 26211.8921750948 | 26211.5939751060 |
TF5W | 20588.3080261454 | 20588.1243786460 |
P82 | 19933.2952439857 | 19933.1846220324 |
DK87 | 20059.6188038451 | 20059.5009722472 |
LLP | 20109.2468234485 | 20109.0899569170 |
OL1 | 20088.3491943689 | 20088.1779831528 |
OL2 | 20098.0593864131 | 20097.8874567583 |
P92 | 19964.9692379431 | 19964.7982869345 |
T92 | 19940.7994237011 | 19940.6450691760 |
LC94 | 20103.8064670997 | 20103.6471387096 |
LP97 | 21807.9100687472 | 21807.7338432259 |
VJKS00 | 19982.7540639330 | 19982.6386343809 |
E00 | 20004.7795319635 | 20004.5896096135 |
TW02 | 20087.0395263420 | 20086.8841563430 |
PBE2 | 27063.7131912851 | 27063.5607694600 |
PBE4 | 20471.5648511749 | 20471.9478969351 |
MGGA | 20121.9704398604 | 20121.7966301886 |
GDS08 | 7167.46488883672 | 7167.12456654958 |
RDA | 17869.7364774340 | 17869.8374328012 |
APBEK | 20108.7453722953 | 20108.5907646788 |
revAPBEK | 20135.7041597216 | 20135.5451623010 |
VT84F | 25070.8888729525 | 25070.7642071894 |
L04 | 20073.1914687232 | 20073.0088929093 |
L06 | 20073.1681774049 | 20072.9895481306 |
revMGGA | 20749.1976528536 | 20749.0267312077 |
revMGGAloc | 19725.9484435837 | 19725.8170504188 |
TFLreg | 19879.3663534799 | 19879.2113440888 |
LGAPGE | 20134.8021240560 | 20134.6233937406 |
LGAP | 20103.0577895325 | 20102.8945983838 |
MVT84F | 16951.9151280647 | 16951.7660034930 |
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.