Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 6s^2 5d^{1} 4f^{1}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 8566.87251724900 | 8566.87251724900 |
TsKS | 8566.87296537516 | 8566.87296537516 |
TF | 8128.21188470785 | 8128.06301679977 |
W | 3394.55139456555 | 3394.51836657427 |
GEA2 | 8505.38426188180 | 8505.23172419692 |
GEA4 | 8567.34584397251 | 8567.19118910885 |
TFW | 11522.7632792733 | 11522.5813833740 |
TF5W | 8807.12216362095 | 8806.96669011462 |
P82 | 8487.61389094662 | 8487.47029825548 |
DK87 | 8552.97746559947 | 8552.83297775673 |
LLP | 8570.00266741349 | 8569.85318519248 |
OL1 | 8562.23860013775 | 8562.08586050399 |
OL2 | 8562.83329714939 | 8562.67987166820 |
P92 | 8506.11442364549 | 8505.96187895147 |
T92 | 8509.40532247539 | 8509.25829690176 |
LC94 | 8568.34963474268 | 8568.19959123647 |
LP97 | 9240.72081779542 | 9240.55157432628 |
VJKS00 | 8505.54704145960 | 8505.40561240621 |
E00 | 8527.15429787155 | 8526.99832495216 |
TW02 | 8562.02814850092 | 8561.87870967943 |
PBE2 | 11906.0104406027 | 11905.8578921939 |
PBE4 | 9209.23896714914 | 9209.22000142484 |
MGGA | 8581.71375528266 | 8581.55604364564 |
GDS08 | 3478.88417182586 | 3478.82842142268 |
RDA | 7904.81348180727 | 7904.78142634580 |
APBEK | 8572.20770847302 | 8572.05843017118 |
revAPBEK | 8586.27212942049 | 8586.12186938428 |
VT84F | 11058.9098360340 | 11058.7591726745 |
L04 | 8560.19259596424 | 8560.03829380375 |
L06 | 8559.93501607627 | 8559.77961036069 |
revMGGA | 8892.16023011032 | 8892.00661323864 |
revMGGAloc | 8408.35262964145 | 8408.20691543047 |
TFLreg | 8471.14723088282 | 8470.99703403421 |
LGAPGE | 8586.42017501646 | 8586.26593828930 |
LGAP | 8569.62545041477 | 8569.47416510895 |
MVT84F | 7348.38226249076 | 7348.29787783280 |
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.