Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 4f^{14} 6s^2 5d^{10} 6p^6\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 21866.7720364820 | 21866.7720364820 |
TsKS | 21866.7725627113 | 21866.7725627113 |
TF | 20885.7577225151 | 20885.7577225151 |
W | 7557.33998201174 | 7557.33998201174 |
GEA2 | 21725.4621649608 | 21725.4621649608 |
GEA4 | 21859.6200456147 | 21859.6200456147 |
TFW | 28443.0977045268 | 28443.0977045268 |
TF5W | 22397.2257189174 | 22397.2257189174 |
P82 | 21693.6809118321 | 21693.6809118321 |
DK87 | 21828.6261863646 | 21828.6261863646 |
LLP | 21883.3587857057 | 21883.3587857057 |
OL1 | 21860.4849343888 | 21860.4849343888 |
OL2 | 21871.9008932025 | 21871.9008932025 |
P92 | 21727.0780912421 | 21727.0780912421 |
T92 | 21697.4454158600 | 21697.4454158600 |
LC94 | 21877.3166991667 | 21877.3166991667 |
LP97 | 23744.3928528708 | 23744.3928528708 |
VJKS00 | 21748.0092133870 | 21748.0092133870 |
E00 | 21769.5216943948 | 21769.5216943948 |
TW02 | 21858.9153409941 | 21858.9153409941 |
PBE2 | 29364.4436311188 | 29364.4436311188 |
PBE4 | 22169.8715011919 | 22169.8715011919 |
MGGA | 21895.6230980254 | 21895.6230980254 |
GDS08 | 7700.77324084166 | 7700.77324084166 |
RDA | 19376.8076014216 | 19376.8076014216 |
APBEK | 21882.3110075982 | 21882.3110075982 |
revAPBEK | 21911.0869012783 | 21911.0869012783 |
VT84F | 27197.6594241921 | 27197.6594241921 |
L04 | 21843.1100041920 | 21843.1100041920 |
L06 | 21843.1374751341 | 21843.1374751341 |
revMGGA | 22568.3037375044 | 22568.3037375044 |
revMGGAloc | 21465.5809607079 | 21465.5809607079 |
TFLreg | 21632.2144771221 | 21632.2144771221 |
LGAPGE | 21910.0665418003 | 21910.0665418003 |
LGAP | 21876.2267907711 | 21876.2267907711 |
MVT84F | 18400.9354049348 | 18400.9354049348 |
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.