Oxygen

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

Non-self-consistent kinetic energy

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

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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.