Element | Configuration | Total Energy |
---|---|---|
O | \(1s^2 2s^2 2p^4\) | -74.470692 |
Kinetic Energy
Kohn-Sham | Thomas-Fermi | von Weizsacker |
---|---|---|
74.115174 | - | 56.712376 |
Eigenvalues
\(f_{nl}\) | \(n\) | \(l\) | \(\varepsilon_{nl}\) |
---|---|---|---|
2.0 | \(1\) | \(0\) | -18.75815054 |
2.0 | \(2\) | \(0\) | - 0.87122175 |
4.0 | \(2\) | \(1\) | - 0.33826033 |
Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^4\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 74.8093984580000 | 74.8093984580000 |
TsKS | 74.8093842138092 | 74.8093842138092 |
TF | 67.6881146466571 | 67.2166738106060 |
W | 57.7019130145176 | 57.5398544240187 |
GEA2 | 74.0994383149368 | 73.6099909688303 |
GEA4 | 75.3857199694531 | 74.8868698138874 |
TFW | 125.390027661174 | 124.756528234624 |
TF5W | 79.2284972495605 | 78.7246446954098 |
P82 | 72.1438737460972 | 71.6848500213691 |
DK87 | 73.9242391037944 | 73.5039351160672 |
LLP | 74.2762187205436 | 73.8035765506697 |
OL1 | 74.7688602401945 | 74.2783026059699 |
OL2 | 74.5899803593896 | 74.0974411532071 |
P92 | 74.1121105449603 | 73.6226284753591 |
T92 | 74.4477618059053 | 73.9839047460957 |
LC94 | 74.4035650905482 | 73.9283716164409 |
LP97 | 76.9525916652662 | 76.4166246887838 |
VJKS00 | 72.0294403699965 | 71.6170379369507 |
E00 | 74.9953966707209 | 74.4780851073302 |
TW02 | 74.3768548521065 | 73.9091200014397 |
PBE2 | 125.627453223442 | 125.193876051846 |
PBE4 | 100.539282934216 | 100.555243361867 |
MGGA | 74.5998484966175 | 74.2819795314169 |
GDS08 | 63.8101530241453 | 63.5756417198782 |
RDA | 74.7963270262362 | 74.4858782306577 |
APBEK | 74.4922187211370 | 74.0253208419269 |
revAPBEK | 74.9258297393890 | 74.4543524272620 |
VT84F | 119.455856758613 | 118.820553761409 |
L04 | 75.4439397975403 | 74.9474096903798 |
L06 | 75.3227272402762 | 74.8108609984004 |
revMGGA | 82.0829897866527 | 81.5811964881877 |
revMGGAloc | 76.2594386012918 | 75.7117573209317 |
TFLreg | 74.6952649583069 | 74.2238109047992 |
LGAPGE | 75.4709173739381 | 74.9707464576905 |
LGAP | 74.7499345791604 | 74.2738499176227 |
MVT84F | 67.9843205470273 | 67.5118859876156 |
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.