Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 4f^{14} 6s^2 5d^{10} 6p^5\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 21266.8814936530 | 21266.8814936530 |
TsKS | 21266.8790141042 | 21266.8790141042 |
TF | 20308.7798506000 | 20308.7597590054 |
W | 7379.17260613344 | 7379.15937697648 |
GEA2 | 21128.6879179482 | 21128.6663564473 |
GEA4 | 21259.7655761925 | 21259.7438577274 |
TFW | 27687.9524567334 | 27687.9191359819 |
TF5W | 21784.6143718267 | 21784.5916344007 |
P82 | 21097.4668718507 | 21097.4496493518 |
DK87 | 21229.5066501316 | 21229.4875954993 |
LLP | 21282.4921690894 | 21282.4716549140 |
OL1 | 21260.2833026920 | 21260.2617081165 |
OL2 | 21271.1153435529 | 21271.0936564433 |
P92 | 21130.2660373916 | 21130.2444729896 |
T92 | 21102.5125982901 | 21102.4923495589 |
LC94 | 21276.6538634845 | 21276.6331267334 |
LP97 | 23088.4439789932 | 23088.4211374606 |
VJKS00 | 21150.1416700412 | 21150.1234942754 |
E00 | 21171.8163098032 | 21171.7938290654 |
TW02 | 21258.8084862529 | 21258.7878524844 |
PBE2 | 28585.8469363991 | 28585.8226301691 |
PBE4 | 21595.5199382342 | 21595.5515356857 |
MGGA | 21294.8331356570 | 21294.8113978212 |
GDS08 | 7520.68362191891 | 7520.65645950303 |
RDA | 18866.9844860950 | 18867.0224750196 |
APBEK | 21281.6337292693 | 21281.6131511311 |
revAPBEK | 21309.7966642926 | 21309.7757070077 |
VT84F | 26477.9515736160 | 26477.9365119024 |
L04 | 21243.6605778713 | 21243.6382674487 |
L06 | 21243.6717249325 | 21243.6497839465 |
revMGGA | 21952.2766647585 | 21952.2551027509 |
revMGGAloc | 20876.4140679413 | 20876.3961567987 |
TFLreg | 21038.8548758700 | 21038.8347842718 |
LGAPGE | 21308.8092349176 | 21308.7871473398 |
LGAP | 21275.6802842496 | 21275.6589789112 |
MVT84F | 17854.3676231522 | 17854.3484543510 |
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.