Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^5\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 2572.44133159500 | 2572.44133159500 |
TsKS | 2572.44123520597 | 2572.44123520597 |
TF | 2420.25795112330 | 2420.22406363640 |
W | 1205.10428163914 | 1205.08692327217 |
GEA2 | 2554.15842686099 | 2554.12261066665 |
GEA4 | 2576.91001952158 | 2576.87411491774 |
TFW | 3625.36223276245 | 3625.31098690858 |
TF5W | 2661.27880745113 | 2661.24144829084 |
P82 | 2544.99613367465 | 2544.96571076312 |
DK87 | 2570.94694905288 | 2570.91504881108 |
LLP | 2573.72583629632 | 2573.69134934371 |
OL1 | 2572.72649772634 | 2572.69062146991 |
OL2 | 2571.40150908363 | 2571.36548255346 |
P92 | 2554.41931547765 | 2554.38349549721 |
T92 | 2560.64339950834 | 2560.60938351545 |
LC94 | 2573.71502884494 | 2573.68026649271 |
LP97 | 2751.51882733971 | 2751.48030167009 |
VJKS00 | 2548.32561889343 | 2548.29431699951 |
E00 | 2563.12570399768 | 2563.08859682781 |
TW02 | 2572.31180447561 | 2572.27721834907 |
PBE2 | 3743.33127394122 | 3743.29192464042 |
PBE4 | 2992.15350084318 | 2992.16943950855 |
MGGA | 2580.60931665086 | 2580.57342579422 |
GDS08 | 1251.24947593098 | 1251.21738627995 |
RDA | 2473.26994522560 | 2473.25673096494 |
APBEK | 2575.73707253720 | 2575.70255388766 |
revAPBEK | 2581.38045158005 | 2581.34545910213 |
VT84F | 3496.76813003355 | 3496.73411832570 |
L04 | 2574.57491529670 | 2574.53809193832 |
L06 | 2574.26969836838 | 2574.23337881392 |
revMGGA | 2697.22054572387 | 2697.18472252451 |
revMGGAloc | 2533.58485186061 | 2533.55379086045 |
TFLreg | 2546.61380676740 | 2546.57991923174 |
LGAPGE | 2582.31520167031 | 2582.27867278013 |
LGAP | 2575.34700237340 | 2575.31157724932 |
MVT84F | 2249.06929342962 | 2249.04837882435 |
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.