Element | Configuration | Total Energy |
---|---|---|
F | \(1s^2 2s^2 2p^5\) | -99.096686 |
Kinetic Energy
Kohn-Sham | Thomas-Fermi | von Weizsacker |
---|---|---|
98.674282 | - | 72.136099 |
Eigenvalues
\(f_{nl}\) | \(n\) | \(l\) | \(\varepsilon_{nl}\) |
---|---|---|---|
2.0 | \(1\) | \(0\) | -24.18930634 |
2.0 | \(2\) | \(0\) | -1.08668300 |
5.0 | \(2\) | \(1\) | -0.41545071 |
Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^5\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 99.4093493060000 | 99.4093493060000 |
TsKS | 99.4093534668210 | 99.4093534668210 |
TF | 90.2084453506344 | 90.0621886648756 |
W | 73.1733835216543 | 73.1311079014452 |
GEA2 | 98.3388212974849 | 98.1878673205918 |
GEA4 | 99.9320274811976 | 99.7790900947944 |
TFW | 163.381828872288 | 163.193296566320 |
TF5W | 104.843122054965 | 104.688410245164 |
P82 | 96.1540301647751 | 96.0154369228428 |
DK87 | 98.4328928056408 | 98.3026165254837 |
LLP | 98.6904249206150 | 98.5436529430334 |
OL1 | 99.2134131858200 | 99.0621304117776 |
OL2 | 98.9919731196720 | 98.8400678762743 |
P92 | 98.3548743958064 | 98.2039114320836 |
T92 | 98.8478714103060 | 98.7037666850479 |
LC94 | 98.8317571674828 | 98.6842890442922 |
LP97 | 102.555281618686 | 102.389006770047 |
VJKS00 | 96.0795500679067 | 95.9465576933766 |
E00 | 99.3684251914112 | 99.2114110678785 |
TW02 | 98.8107712426417 | 98.6649698746405 |
PBE2 | 164.771859933602 | 164.631190430869 |
PBE4 | 133.289812023600 | 133.301917033687 |
MGGA | 99.3515874197665 | 99.2089501877407 |
GDS08 | 80.7238675482604 | 80.6662745713259 |
RDA | 99.3084432409974 | 99.2340857341180 |
APBEK | 98.9656302084201 | 98.8200574707230 |
revAPBEK | 99.4875981190951 | 99.3407395715973 |
VT84F | 156.098679982342 | 155.930763063593 |
L04 | 99.9610933390102 | 99.8046251979699 |
L06 | 99.8125454315822 | 99.6563409672354 |
revMGGA | 108.373451654360 | 108.219787236314 |
revMGGAloc | 100.660235410061 | 100.503923942483 |
TFLreg | 99.0477733998267 | 98.9015124605280 |
LGAPGE | 100.059195531657 | 99.9056535898881 |
LGAP | 99.2362959433558 | 99.0880268245018 |
MVT84F | 89.1568849308677 | 89.0536045341973 |
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.