Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 5465.13312830100 | 5465.13312830100 |
TsKS | 5465.13288520330 | 5465.13288520330 |
TF | 5173.71531753588 | 5173.71531753588 |
W | 2303.49163024278 | 2303.49163024278 |
GEA2 | 5429.65883200730 | 5429.65883200730 |
GEA4 | 5472.19854340545 | 5472.19854340545 |
TFW | 7477.20694777866 | 7477.20694777866 |
TF5W | 5634.41364358444 | 5634.41364358444 |
P82 | 5415.78402590646 | 5415.78402590646 |
DK87 | 5461.96965425253 | 5461.96965425253 |
LLP | 5471.21989360520 | 5471.21989360520 |
OL1 | 5467.08861783901 | 5467.08861783901 |
OL2 | 5466.33681165281 | 5466.33681165281 |
P92 | 5430.15552731908 | 5430.15552731908 |
T92 | 5436.31124943929 | 5436.31124943929 |
LC94 | 5470.48818778168 | 5470.48818778168 |
LP97 | 5881.84209740483 | 5881.84209740483 |
VJKS00 | 5425.85809911044 | 5425.85809911044 |
E00 | 5445.23986097181 | 5445.23986097181 |
TW02 | 5466.79695590942 | 5466.79695590942 |
PBE2 | 7725.24637694903 | 7725.24637694903 |
PBE4 | 6046.06009637114 | 6046.06009637114 |
MGGA | 5481.06002221770 | 5481.06002221770 |
GDS08 | 2372.08023101073 | 2372.08023101073 |
RDA | 5125.25478232864 | 5125.25478232864 |
APBEK | 5473.57829810636 | 5473.57829810636 |
revAPBEK | 5483.55853659525 | 5483.55853659525 |
VT84F | 7188.89340372513 | 7188.89340372513 |
L04 | 5467.48310609882 | 5467.48310609882 |
L06 | 5467.16724104994 | 5467.16724104994 |
revMGGA | 5696.07265599904 | 5696.07265599904 |
revMGGAloc | 5373.27503434495 | 5373.27503434495 |
TFLreg | 5409.19452333473 | 5409.19452333473 |
LGAPGE | 5484.17984327837 | 5484.17984327837 |
LGAP | 5472.12618985226 | 5472.12618985226 |
MVT84F | 4728.19517272248 | 4728.19517272248 |
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.