Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 4f^{14} 6s^2 5d^{10} 6p^4\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 20676.5006255020 | 20676.5006255020 |
TsKS | 20676.4991618999 | 20676.4991618999 |
TF | 19741.0173955774 | 19740.9434008358 |
W | 7203.21762021380 | 7203.16222666019 |
GEA2 | 20541.3749089345 | 20541.2947593535 |
GEA4 | 20669.4098113116 | 20669.3288973837 |
TFW | 26944.2350157912 | 26944.1056274959 |
TF5W | 21181.6609196201 | 21181.5758461678 |
P82 | 20510.6913517158 | 20510.6349154224 |
DK87 | 20639.8609330447 | 20639.7967744045 |
LLP | 20691.1415245406 | 20691.0662371627 |
OL1 | 20669.5906944016 | 20669.5104157586 |
OL2 | 20679.8542219055 | 20679.7735999936 |
P92 | 20542.9156841831 | 20542.8355224317 |
T92 | 20516.9837396635 | 20516.9095229715 |
LC94 | 20685.5037622011 | 20685.4275047689 |
LP97 | 22442.9718367671 | 22442.8877143599 |
VJKS00 | 20561.7472820536 | 20561.6839880844 |
E00 | 20583.5857791561 | 20583.5007740601 |
TW02 | 20668.2037756435 | 20668.1283827905 |
PBE2 | 27818.9659154731 | 27818.8820223832 |
PBE4 | 21029.4181727498 | 21029.5857722284 |
MGGA | 20703.6632826842 | 20703.5823283168 |
GDS08 | 7342.89507437219 | 7342.77263924665 |
RDA | 18364.5018437809 | 18364.6156819160 |
APBEK | 20690.4657772607 | 20690.3906584605 |
revAPBEK | 20718.0229469116 | 20717.9461211649 |
VT84F | 25769.0288748660 | 25768.9900273988 |
L04 | 20653.7067367242 | 20653.6223812418 |
L06 | 20653.7005224936 | 20653.6182713510 |
revMGGA | 21345.9274768569 | 21345.8473258366 |
revMGGAloc | 20296.5565060893 | 20296.4916445886 |
TFLreg | 20454.5859896817 | 20454.5119949302 |
LGAPGE | 20717.0731227000 | 20716.9905112479 |
LGAP | 20684.6444406860 | 20684.5659690072 |
MVT84F | 17306.8764866485 | 17306.8329692030 |
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.