Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^1 4d^{5}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 3975.54949911000 | 3975.54949911000 |
TsKS | 3975.55028666823 | 3975.55028666823 |
TF | 3754.86643486238 | 3753.84751758511 |
W | 1752.54904150393 | 1752.11917077480 |
GEA2 | 3949.59410614059 | 3948.52742544897 |
GEA4 | 3982.26398301623 | 3981.16355036626 |
TFW | 5507.41547636631 | 5505.96668835991 |
TF5W | 4105.37624316316 | 4104.27135174008 |
P82 | 3937.97117351746 | 3936.97613165020 |
DK87 | 3974.19675790752 | 3973.12209967347 |
LLP | 3979.90638482767 | 3978.87659753679 |
OL1 | 3977.44241961763 | 3976.37407809861 |
OL2 | 3976.26989394978 | 3975.19719618840 |
P92 | 3949.97265707864 | 3948.90588263810 |
T92 | 3956.63777804741 | 3955.62299981262 |
LC94 | 3979.57009250545 | 3978.53512415912 |
LP97 | 4268.79526823767 | 4267.63689168091 |
VJKS00 | 3944.36443482054 | 3943.47608153216 |
E00 | 3961.97624821533 | 3960.82296603409 |
TW02 | 3977.08250217080 | 3976.05775987803 |
PBE2 | 5689.04682639928 | 5687.98656047856 |
PBE4 | 4493.40623294079 | 4492.75570431477 |
MGGA | 3988.56133581530 | 3987.47711606043 |
GDS08 | 1810.26203640098 | 1809.37417215696 |
RDA | 3772.14281379535 | 3771.40988951765 |
APBEK | 3982.16954575055 | 3981.14592683247 |
revAPBEK | 3990.01039714753 | 3988.97898450241 |
VT84F | 5302.52942672867 | 5301.14488671425 |
L04 | 3978.69832813776 | 3977.65526279775 |
L06 | 3978.39623558262 | 3977.33856091530 |
revMGGA | 4154.35231854832 | 4153.28563877086 |
revMGGAloc | 3911.67104223925 | 3910.72254668763 |
TFLreg | 3936.24849100298 | 3935.22957513680 |
LGAPGE | 3990.84413362103 | 3989.74901993750 |
LGAP | 3981.25462572412 | 3980.21909131239 |
MVT84F | 3462.35573457650 | 3461.17218574121 |
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.