Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 1777.84811598400 | 1777.84811598400 |
TsKS | 1777.84825583679 | 1777.84825583679 |
TF | 1665.74239615265 | 1665.74239615265 |
W | 878.504595730402 | 878.504595730402 |
GEA2 | 1763.35401790047 | 1763.35401790047 |
GEA4 | 1780.14085417951 | 1780.14085417951 |
TFW | 2544.24699188305 | 2544.24699188305 |
TF5W | 1841.44331529873 | 1841.44331529873 |
P82 | 1755.72923402395 | 1755.72923402395 |
DK87 | 1775.37635948129 | 1775.37635948129 |
LLP | 1776.73623908366 | 1776.73623908366 |
OL1 | 1776.52034718354 | 1776.52034718354 |
OL2 | 1775.25084344765 | 1775.25084344765 |
P92 | 1763.54456119080 | 1763.54456119080 |
T92 | 1768.96012644029 | 1768.96012644029 |
LC94 | 1776.88188540418 | 1776.88188540418 |
LP97 | 1893.73267522362 | 1893.73267522362 |
VJKS00 | 1757.48946728853 | 1757.48946728853 |
E00 | 1770.22571388438 | 1770.22571388438 |
TW02 | 1776.04716007710 | 1776.04716007710 |
PBE2 | 2625.25000291614 | 2625.25000291614 |
PBE4 | 2118.19479303173 | 2118.19479303173 |
MGGA | 1782.45976394410 | 1782.45976394410 |
GDS08 | 916.702538807971 | 916.702538807971 |
RDA | 1725.41155543939 | 1725.41155543939 |
APBEK | 1778.49245390289 | 1778.49245390289 |
revAPBEK | 1782.78502412016 | 1782.78502412016 |
VT84F | 2457.22392404498 | 2457.22392404498 |
L04 | 1778.54348141107 | 1778.54348141107 |
L06 | 1778.24049923002 | 1778.24049923002 |
revMGGA | 1869.00631643436 | 1869.00631643436 |
revMGGAloc | 1751.69065478923 | 1751.69065478923 |
TFLreg | 1759.34700889000 | 1759.34700889000 |
LGAPGE | 1783.76837961687 | 1783.76837961687 |
LGAP | 1778.41106739553 | 1778.41106739553 |
MVT84F | 1560.34494811947 | 1560.34494811947 |
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.