Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 4f^{14} 6s^2 5d^{4}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 15287.5461025820 | 15287.5461025820 |
TsKS | 15287.5455926758 | 15287.5455926758 |
TF | 14559.1363518520 | 14558.5628450274 |
W | 5564.02129762898 | 5563.71970231061 |
GEA2 | 15177.3609404774 | 15176.7539230620 |
GEA4 | 15277.0081187513 | 15276.3900139975 |
TFW | 20123.1576494810 | 20122.2825473380 |
TF5W | 15671.9406113778 | 15671.3067854896 |
P82 | 15152.1385298019 | 15151.6002201492 |
DK87 | 15254.1713788421 | 15253.6302389121 |
LLP | 15289.9608678926 | 15289.3780352139 |
OL1 | 15274.3857352328 | 15273.7778554354 |
OL2 | 15279.7612534097 | 15279.1507326498 |
P92 | 15178.5534597142 | 15177.9463764064 |
T92 | 15168.0881931123 | 15167.5133659194 |
LC94 | 15286.1159723147 | 15285.5283746452 |
LP97 | 16551.8463696541 | 16551.1943669101 |
VJKS00 | 15188.3701070634 | 15187.8489658077 |
E00 | 15210.8973968323 | 15210.2641147981 |
TW02 | 15273.7657009425 | 15273.1819915790 |
PBE2 | 20784.3374160422 | 20783.6854496555 |
PBE4 | 15831.1180843064 | 15831.2060619781 |
MGGA | 15302.6971135354 | 15302.0815244237 |
GDS08 | 5683.91102133158 | 5683.45364107473 |
RDA | 13768.8495719424 | 13769.2900619842 |
APBEK | 15290.8049605383 | 15290.2224112187 |
revAPBEK | 15312.6334353085 | 15312.0428650697 |
VT84F | 19266.9713960322 | 19266.2520697840 |
L04 | 15264.9747865121 | 15264.3510667190 |
L06 | 15264.8604449821 | 15264.2344633320 |
revMGGA | 15803.5304671816 | 15802.9218301782 |
revMGGAloc | 14999.4674940360 | 14998.9375062072 |
TFLreg | 15114.4337187826 | 15113.8554772973 |
LGAPGE | 15312.0107593532 | 15311.3906491349 |
LGAP | 15286.2133861730 | 15285.6158056502 |
MVT84F | 12987.0201259093 | 12987.1993056543 |
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.