Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 4f^{14} 6s^2 5d^{5}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 15784.5330140530 | 15784.5330140530 |
TsKS | 15784.5313430740 | 15784.5313430740 |
TF | 15036.9766094917 | 15035.9895640801 |
W | 5718.27840555935 | 5717.81411167922 |
GEA2 | 15672.3408767761 | 15671.3022431556 |
GEA4 | 15774.6625521042 | 15773.6099628215 |
TFW | 20755.2550150511 | 20753.8036757594 |
TF5W | 16180.6322906036 | 16179.5523864160 |
P82 | 15646.5635331503 | 15645.6165890604 |
DK87 | 15751.1768845099 | 15750.2158997835 |
LLP | 15788.3939994141 | 15787.3893911459 |
OL1 | 15772.2730567585 | 15771.2329905875 |
OL2 | 15778.0717791545 | 15777.0272236915 |
P92 | 15673.5662021979 | 15672.5274673133 |
T92 | 15661.7799578376 | 15660.7884413794 |
LC94 | 15784.3874893691 | 15783.3758897697 |
LP97 | 17095.0886570088 | 17093.9665146222 |
VJKS00 | 15684.1540019867 | 15683.2315790121 |
E00 | 15706.7103204488 | 15705.6369306191 |
TW02 | 15771.5830519713 | 15770.5751169560 |
PBE2 | 21436.2945070581 | 21435.1405178958 |
PBE4 | 16313.8213665321 | 16313.5716999904 |
MGGA | 15801.0663386209 | 15800.0164068733 |
GDS08 | 5840.33778562617 | 5839.65393886039 |
RDA | 14194.8814155043 | 14195.5943732655 |
APBEK | 15789.1114201842 | 15788.1050127855 |
revAPBEK | 15811.4871567718 | 15810.4691584545 |
VT84F | 19869.6245543369 | 19868.3608123909 |
L04 | 15762.2883918240 | 15761.2281477025 |
L06 | 15762.1825786576 | 15761.1206868830 |
revMGGA | 16315.3538597790 | 16314.3135091678 |
revMGGAloc | 15488.2888372646 | 15487.3717709002 |
TFLreg | 15606.8790946288 | 15605.8871155974 |
LGAPGE | 15810.8398242535 | 15809.7825305963 |
LGAP | 15784.4044320279 | 15783.3767823786 |
MVT84F | 13366.8409733921 | 13362.9357031400 |
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.