Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 6s^2 4f^{13}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 12940.1742286510 | 12940.1742286510 |
TsKS | 12940.1740862486 | 12940.1740862486 |
TF | 12304.7281913904 | 12304.5523956765 |
W | 4826.37654146156 | 4826.35215716443 |
GEA2 | 12840.9922515528 | 12840.8137464726 |
GEA4 | 12927.8570496259 | 12927.6777621095 |
TFW | 17131.1047328520 | 17130.9045528410 |
TF5W | 13270.0034996828 | 13269.8228271094 |
P82 | 12818.3173157387 | 12818.1410357476 |
DK87 | 12907.9745078368 | 12907.7961690514 |
LLP | 12937.1109901893 | 12936.9338764554 |
OL1 | 12924.1877643970 | 12924.0090584736 |
OL2 | 12927.6666314977 | 12927.4871324838 |
P92 | 12842.0277897691 | 12841.8492796162 |
T92 | 12837.3296405214 | 12837.1551229162 |
LC94 | 12934.0363127034 | 12933.8588944823 |
LP97 | 13988.8772055039 | 13988.6773486183 |
VJKS00 | 12848.1232407567 | 12847.9485381987 |
E00 | 12870.5612855424 | 12870.3818154875 |
TW02 | 12923.8163726082 | 12923.6387376802 |
PBE2 | 17697.2103754621 | 17697.0192367914 |
PBE4 | 13539.1808173676 | 13539.0124843764 |
MGGA | 12949.4577439159 | 12949.2784659884 |
GDS08 | 4935.71926929999 | 4935.69217553765 |
RDA | 11738.5992158001 | 11738.6066656017 |
APBEK | 12938.5166148746 | 12938.3390277650 |
revAPBEK | 12957.7282474765 | 12957.5501416197 |
VT84F | 16413.2457722316 | 16413.0473966960 |
L04 | 12917.4749309391 | 12917.2953994752 |
L06 | 12917.3155751263 | 12917.1362242984 |
revMGGA | 13386.2549689599 | 13386.0764636147 |
revMGGAloc | 12691.7288143611 | 12691.5570414519 |
TFLreg | 12785.8789303986 | 12785.7031346799 |
LGAPGE | 12957.2977282152 | 12957.1183577375 |
LGAP | 12934.5357314658 | 12934.3571510086 |
MVT84F | 10988.3496960724 | 10988.2238912046 |
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.