Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^3\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 2234.23865221100 | 2234.23865221100 |
TsKS | 2234.23862313687 | 2234.23862313687 |
TF | 2098.99722013132 | 2098.75652721344 |
W | 1068.25209933890 | 1068.08032630336 |
GEA2 | 2217.69189783565 | 2217.43211902492 |
GEA4 | 2237.94928589650 | 2237.68523734099 |
TFW | 3167.24931947023 | 3166.83685351681 |
TF5W | 2312.64763999910 | 2312.37259247411 |
P82 | 2209.08691334962 | 2208.89036134188 |
DK87 | 2232.42879353992 | 2232.22766013638 |
LLP | 2234.61361497946 | 2234.37000397316 |
OL1 | 2233.97680419753 | 2233.71653985606 |
OL2 | 2232.65990159551 | 2232.39856332171 |
P92 | 2217.92332889182 | 2217.66351239230 |
T92 | 2223.84386940672 | 2223.60412366350 |
LC94 | 2234.67731710366 | 2234.43084048953 |
LP97 | 2386.28711747214 | 2386.01348089763 |
VJKS00 | 2211.72742744574 | 2211.53141534420 |
E00 | 2225.81190905424 | 2225.53003058811 |
TW02 | 2233.51843227531 | 2233.27633205438 |
PBE2 | 3269.37274283362 | 3269.12639869378 |
PBE4 | 2622.41570750688 | 2622.79020285460 |
MGGA | 2241.01669196578 | 2240.75528503592 |
GDS08 | 1111.23142347450 | 1110.85035916956 |
RDA | 2155.98327645164 | 2156.16684912779 |
APBEK | 2236.52980781278 | 2236.28856341424 |
revAPBEK | 2241.61814316507 | 2241.37182214166 |
VT84F | 3056.35470294069 | 3056.12018372445 |
L04 | 2235.93327035003 | 2235.66205249957 |
L06 | 2235.62225462113 | 2235.35526967107 |
revMGGA | 2345.13667439408 | 2344.87686801443 |
revMGGAloc | 2201.01616650626 | 2200.80365827795 |
TFLreg | 2211.90432541359 | 2211.66291273317 |
LGAPGE | 2242.60210714146 | 2242.33307591934 |
LGAP | 2236.28384910486 | 2236.03267893032 |
MVT84F | 1955.62378818039 | 1955.42148456422 |
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.