Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 6s^2 4f^{9}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 11226.5682614750 | 11226.5682614750 |
TsKS | 11226.5684642858 | 11226.5684642858 |
TF | 10666.1179508009 | 10662.4204388997 |
W | 4277.08382185489 | 4276.50509850913 |
GEA2 | 11141.3494865626 | 11137.5876720674 |
GEA4 | 11218.7010217593 | 11214.9181626576 |
TFW | 14943.2017726558 | 14938.9255374088 |
TF5W | 11521.5347151719 | 11517.7214586015 |
P82 | 11120.5119972152 | 11116.8298914098 |
DK87 | 11200.9489429005 | 11197.2100435938 |
LLP | 11225.2362201640 | 11221.5112971480 |
OL1 | 11214.3361817094 | 11210.5700001505 |
OL2 | 11216.5717830511 | 11212.7888548255 |
P92 | 11142.2679974302 | 11138.5060617776 |
T92 | 11141.1567025504 | 11137.4870716877 |
LC94 | 11222.7309288368 | 11218.9980079319 |
LP97 | 12125.9902658862 | 12121.7866752706 |
VJKS00 | 11145.5918279990 | 11141.9349546907 |
E00 | 11167.9682704497 | 11164.1796153996 |
TW02 | 11214.0592058113 | 11210.3231286795 |
PBE2 | 15438.4991853806 | 15434.4837865765 |
PBE4 | 11856.5822600050 | 11853.7981468023 |
MGGA | 11237.6103035271 | 11233.8278591365 |
GDS08 | 4377.27682113621 | 4376.62128940051 |
RDA | 10244.1208242910 | 10244.2710838957 |
APBEK | 11227.0179602651 | 11223.2834022238 |
revAPBEK | 11244.2799320311 | 11240.5317616699 |
VT84F | 14325.6210201736 | 14321.6002635842 |
L04 | 11209.5622094848 | 11205.7703558454 |
L06 | 11209.3624470517 | 11205.5771547006 |
revMGGA | 11625.8470576574 | 11622.0852351614 |
revMGGAloc | 11012.2184743001 | 11008.6164309321 |
TFLreg | 11095.7756194701 | 11092.0781074387 |
LGAPGE | 11244.0666207759 | 11240.2832244769 |
LGAP | 11223.5606916786 | 11219.7995077455 |
MVT84F | 9582.30313621558 | 9578.45638268533 |
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.