Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 6s^2 4f^{11}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 12065.2896436770 | 12065.2896436770 |
TsKS | 12065.2900651586 | 12065.2900651586 |
TF | 11466.5986098646 | 11465.1432279041 |
W | 4547.49192388014 | 4547.27821746298 |
GEA2 | 11971.8754902957 | 11970.3963631778 |
GEA4 | 12053.9126863446 | 12052.4262927033 |
TFW | 16014.0905337447 | 16012.4214453671 |
TF5W | 12376.0969946406 | 12374.5988713967 |
P82 | 11950.1542293479 | 11948.6988734991 |
DK87 | 12035.1292787568 | 12033.6545957647 |
LLP | 12061.7789929426 | 12060.3127576217 |
OL1 | 12049.8743933425 | 12048.3935768469 |
OL2 | 12052.6959709957 | 12051.2085738203 |
P92 | 11972.8516314911 | 11971.3724597849 |
T92 | 11970.0844993572 | 11968.6398929250 |
LC94 | 12058.9940016778 | 12057.5249534332 |
LP97 | 13036.0327691295 | 13034.3781889376 |
VJKS00 | 11977.5453805127 | 11976.1021347679 |
E00 | 11999.9445139312 | 11998.4562598876 |
TW02 | 12049.5664891385 | 12048.0958721031 |
PBE2 | 16544.2644465207 | 16542.6826499872 |
PBE4 | 12681.2983870385 | 12680.0436856002 |
MGGA | 12074.2943991095 | 12072.8080861815 |
GDS08 | 4652.21060890257 | 4651.97102213526 |
RDA | 10977.0902744135 | 10977.1591086301 |
APBEK | 12063.3826355787 | 12061.9125061475 |
revAPBEK | 12081.6041217583 | 12080.1292131621 |
VT84F | 15347.6238507473 | 15346.0073081669 |
L04 | 12044.1589975887 | 12042.6699698674 |
L06 | 12043.9809196345 | 12042.4938311908 |
revMGGA | 12486.3070434305 | 12484.8279135924 |
revMGGAloc | 11832.8791981847 | 11831.4590729072 |
TFLreg | 11922.1401507436 | 11920.6847543215 |
LGAPGE | 12081.2706231873 | 12079.7837304023 |
LGAP | 12059.6561117807 | 12058.1767294699 |
MVT84F | 10250.5702140758 | 10248.9351111462 |
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.