Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 6s^2 4f^{4}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 9283.88284816900 | 9283.88284816900 |
TsKS | 9283.88322029320 | 9283.88322029320 |
TF | 8811.42048386937 | 8809.63796240889 |
W | 3636.03026828447 | 3635.69549985753 |
GEA2 | 9215.42384701209 | 9213.60412905972 |
GEA4 | 9281.60337531114 | 9279.76906767426 |
TFW | 12447.4507521538 | 12445.3334622664 |
TF5W | 9538.62653752628 | 9536.77706238040 |
P82 | 9196.78522041045 | 9195.04016807076 |
DK87 | 9266.30110111663 | 9264.51539212203 |
LLP | 9285.26859843459 | 9283.47303715774 |
OL1 | 9276.66058060232 | 9274.83865096149 |
OL2 | 9277.66190340268 | 9275.83188348387 |
P92 | 9216.20558340240 | 9214.38579470366 |
T92 | 9218.45243726331 | 9216.68393646357 |
LC94 | 9283.38963652166 | 9281.58896807181 |
LP97 | 10017.4402260390 | 10015.4137307406 |
VJKS00 | 9216.63029370924 | 9214.88341099966 |
E00 | 9238.53581756069 | 9236.69706323003 |
TW02 | 9276.43973329573 | 9274.63910223289 |
PBE2 | 12861.1358527000 | 12859.2074191157 |
PBE4 | 9926.86296880291 | 9926.08772968759 |
MGGA | 9297.32788742561 | 9295.49381782105 |
GDS08 | 3725.08783582053 | 3724.69387006724 |
RDA | 8537.94991458986 | 8537.99841917209 |
APBEK | 9287.37744329114 | 9285.57797878556 |
revAPBEK | 9302.32466295148 | 9300.51636527057 |
VT84F | 11942.3458469119 | 11940.5473831518 |
L04 | 9273.90933168245 | 9272.06606449724 |
L06 | 9273.66659355652 | 9271.82966938465 |
revMGGA | 9629.01344948414 | 9627.19371759402 |
revMGGAloc | 9109.78570443157 | 9108.05839650112 |
TFLreg | 9177.27267130895 | 9175.49014956456 |
LGAPGE | 9302.37501138446 | 9300.54194586097 |
LGAP | 9284.55234971511 | 9282.73525436602 |
MVT84F | 7950.19265084238 | 7949.34436264778 |
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.