Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^1\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 2938.35745228600 | 2938.35745228600 |
TsKS | 2938.35751143466 | 2938.35751143466 |
TF | 2768.28513125917 | 2768.27618280483 |
W | 1350.83247094737 | 1350.79868987903 |
GEA2 | 2918.37762803111 | 2918.36492612472 |
GEA4 | 2943.77770213115 | 2943.75540219982 |
TFW | 4119.11760220655 | 4119.07487268386 |
TF5W | 3038.45162544865 | 3038.43592078063 |
P82 | 2908.57600558232 | 2908.56531818090 |
DK87 | 2937.26316802917 | 2937.21650967903 |
LLP | 2940.78047893571 | 2940.77181283771 |
OL1 | 2939.39465433536 | 2939.38192192203 |
OL2 | 2938.08309783998 | 2938.07033256846 |
P92 | 2918.66986379405 | 2918.65715434772 |
T92 | 2925.12306835994 | 2925.11465741719 |
LC94 | 2940.68714265442 | 2940.67832039638 |
LP97 | 3147.18051213052 | 3147.17033890059 |
VJKS00 | 2912.68849626278 | 2912.70418732423 |
E00 | 2928.24977844970 | 2928.21616480775 |
TW02 | 2939.00911896565 | 2939.00155784490 |
PBE2 | 4253.96692580897 | 4253.96970233765 |
PBE4 | 3388.37232177441 | 3388.35089250681 |
MGGA | 2948.16812368317 | 2948.15571968604 |
GDS08 | 1399.63499691700 | 1399.48178519713 |
RDA | 2814.88869924101 | 2814.85430231760 |
APBEK | 2942.87565698802 | 2942.86807999417 |
revAPBEK | 2949.10810338303 | 2949.10073611299 |
VT84F | 3970.97554900104 | 3970.92635228984 |
L04 | 2941.12103949995 | 2941.11678898401 |
L06 | 2940.81729804080 | 2940.81451066398 |
revMGGA | 3077.93675121984 | 3077.92565623992 |
revMGGAloc | 2893.34031456736 | 2893.33825923671 |
TFLreg | 2909.70011991277 | 2909.69367754983 |
LGAPGE | 2950.00450018787 | 2949.98681374224 |
LGAP | 2942.34045910519 | 2942.33412834471 |
MVT84F | 2565.91514258276 | 2565.85826578398 |
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.