Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 6s^2 4f^{3}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 8921.18088617200 | 8921.18088617200 |
TsKS | 8921.18135208222 | 8921.18135208222 |
TF | 8465.49286047590 | 8464.56628949159 |
W | 3513.87311564416 | 3513.69118055613 |
GEA2 | 8855.92320665858 | 8854.97642066449 |
GEA4 | 8919.96186518839 | 8919.00681425950 |
TFW | 11979.3659761200 | 11978.2574700477 |
TF5W | 9168.26748360472 | 9167.30452560281 |
P82 | 8837.72741222809 | 8836.82524415453 |
DK87 | 8905.13501112035 | 8904.20967610936 |
LLP | 8923.12725757666 | 8922.19394129012 |
OL1 | 8914.94275373586 | 8913.99480442230 |
OL2 | 8915.73655477305 | 8914.78439790572 |
P92 | 8856.67885414797 | 8855.73202962460 |
T92 | 8859.46389948556 | 8858.54470398107 |
LC94 | 8921.36179109368 | 8920.42564613570 |
LP97 | 9624.16546446979 | 9623.11207364960 |
VJKS00 | 8856.60751439388 | 8855.70186240302 |
E00 | 8878.35549607091 | 8877.39789933194 |
TW02 | 8914.72942796627 | 8913.79355102330 |
PBE2 | 12377.6722768776 | 12376.6712412457 |
PBE4 | 9563.83821042501 | 9563.51022177743 |
MGGA | 8935.00097222647 | 8934.04603172561 |
GDS08 | 3600.74592140461 | 3600.52926130436 |
RDA | 8217.94934525763 | 8217.96763779551 |
APBEK | 8925.28385227127 | 8924.34864419116 |
revAPBEK | 8939.78362854655 | 8938.84350489183 |
VT84F | 11495.1805059243 | 11494.2659436933 |
L04 | 8912.54021132525 | 8911.57972688079 |
L06 | 8912.29127874634 | 8911.33461448262 |
revMGGA | 9256.00438036716 | 9255.05758288496 |
revMGGAloc | 8754.76670752181 | 8753.87013393740 |
TFLreg | 8819.95748286842 | 8819.03090773339 |
LGAPGE | 8939.88110128571 | 8938.92694951703 |
LGAP | 8922.57900362901 | 8921.63394657972 |
MVT84F | 7670.78033334972 | 7670.72709519327 |
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.