Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 2752.05497655200 | 2752.05497655200 |
TsKS | 2752.05491469934 | 2752.05491469934 |
TF | 2591.19994161625 | 2591.19994161625 |
W | 1276.79748279067 | 1276.79748279067 |
GEA2 | 2733.06632859299 | 2733.06632859299 |
GEA4 | 2757.12407406194 | 2757.12407406194 |
TFW | 3867.99742440693 | 3867.99742440693 |
TF5W | 2846.55943817439 | 2846.55943817439 |
P82 | 2723.59731964326 | 2723.59731964326 |
DK87 | 2750.90004842435 | 2750.90004842435 |
LLP | 2754.02896175190 | 2754.02896175190 |
OL1 | 2752.83877280083 | 2752.83877280083 |
OL2 | 2751.51908676314 | 2751.51908676314 |
P92 | 2733.34263977941 | 2733.34263977941 |
T92 | 2739.68488634703 | 2739.68488634703 |
LC94 | 2753.97726646542 | 2753.97726646542 |
LP97 | 2945.85766010998 | 2945.85766010998 |
VJKS00 | 2727.30012342301 | 2727.30012342301 |
E00 | 2742.48346411756 | 2742.48346411756 |
TW02 | 2752.43857191647 | 2752.43857191647 |
PBE2 | 3994.26944377853 | 3994.26944377853 |
PBE4 | 3186.98375432036 | 3186.98375432036 |
MGGA | 2761.20194683776 | 2761.20194683776 |
GDS08 | 1324.70843875759 | 1324.70843875759 |
RDA | 2641.04992637947 | 2641.04992637947 |
APBEK | 2756.08104501206 | 2756.08104501206 |
revAPBEK | 2762.01362972962 | 2762.01362972962 |
VT84F | 3729.83556248773 | 3729.83556248773 |
L04 | 2754.62219209460 | 2754.62219209460 |
L06 | 2754.31981269780 | 2754.31981269780 |
revMGGA | 2884.25997905683 | 2884.25997905683 |
revMGGAloc | 2710.32401338566 | 2710.32401338566 |
TFLreg | 2725.06075316422 | 2725.06075316422 |
LGAPGE | 2762.93071636261 | 2762.93071636261 |
LGAP | 2755.61759068420 | 2755.61759068420 |
MVT84F | 2398.27736628717 | 2398.27736628717 |
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.