Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^4\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 2399.86760972500 | 2399.86760972500 |
TsKS | 2399.86736722617 | 2399.86736722617 |
TF | 2256.23777189469 | 2256.11779321730 |
W | 1135.58871713090 | 1135.51898229655 |
GEA2 | 2382.41429602034 | 2382.28656902803 |
GEA4 | 2403.89781314110 | 2403.76975129290 |
TFW | 3391.82648902560 | 3391.63677551386 |
TF5W | 2483.35551532087 | 2483.22158967661 |
P82 | 2373.54127269637 | 2373.43808633943 |
DK87 | 2398.17347511615 | 2398.06575525306 |
LLP | 2400.63553756913 | 2400.51369508384 |
OL1 | 2399.81997444984 | 2399.69202265578 |
OL2 | 2398.49609240876 | 2398.36760451464 |
P92 | 2382.66022434712 | 2382.53248211342 |
T92 | 2388.74385103499 | 2388.62378685059 |
LC94 | 2400.66314956112 | 2400.54014676102 |
LP97 | 2565.04919462899 | 2564.91279446157 |
VJKS00 | 2376.51995158096 | 2376.41319016917 |
E00 | 2390.94680123049 | 2390.81282227107 |
TW02 | 2399.38701539304 | 2399.26513212671 |
PBE2 | 3501.75693954447 | 3501.62304695681 |
PBE4 | 2804.00523775376 | 2804.13377063454 |
MGGA | 2407.25154486404 | 2407.12344825296 |
GDS08 | 1180.07151052917 | 1179.93083932293 |
RDA | 2311.56741409349 | 2311.63988252449 |
APBEK | 2402.60195721912 | 2402.48038925166 |
revAPBEK | 2407.96384482007 | 2407.84024587488 |
VT84F | 3272.31388866091 | 3272.20466836075 |
L04 | 2401.72590353148 | 2401.59355960529 |
L06 | 2401.41745470788 | 2401.28728581004 |
revMGGA | 2517.55967587880 | 2517.43192980152 |
revMGGAloc | 2363.86315783822 | 2363.75456412140 |
TFLreg | 2375.93001124454 | 2375.81003245512 |
LGAPGE | 2408.91917573936 | 2408.78831313965 |
LGAP | 2402.28427817625 | 2402.15874775956 |
MVT84F | 2091.65184984694 | 2091.14080395507 |
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.