| Element | Configuration | Total Energy |
|---|---|---|
| Ne | \(1s^2 2s^2 2p^6\) | -128.229920 |
Kinetic Energy
| Kohn-Sham | Thomas-Fermi | von Weizsacker |
|---|---|---|
| 89.448000 | - | 72.136099 |
Eigenvalues
| \(f_{nl}\) | \(n\) | \(l\) | \(\varepsilon_{nl}\) |
|---|---|---|---|
| 2.0 | \(1\) | \(0\) | -30.30576966 |
| 2.0 | \(2\) | \(0\) | -1.32260141 |
| 6.0 | \(2\) | \(1\) | -0.49784732 |
| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 128.547098140000 | 128.547098140000 |
| TsKS | 128.547120634123 | 128.547120634123 |
| TF | 117.760916820371 | 117.760916820371 |
| W | 90.6132620958449 | 90.6132620958449 |
| GEA2 | 127.829057053242 | 127.829057053242 |
| GEA4 | 129.766603104756 | 129.766603104756 |
| TFW | 208.374178916216 | 208.374178916216 |
| TF5W | 135.883569239540 | 135.883569239540 |
| P82 | 125.454376938191 | 125.454376938191 |
| DK87 | 128.221530081184 | 128.221530081184 |
| LLP | 128.395500262039 | 128.395500262039 |
| OL1 | 128.943474026272 | 128.943474026272 |
| OL2 | 128.680455458559 | 128.680455458559 |
| P92 | 127.848913122296 | 127.848913122296 |
| T92 | 128.497511024176 | 128.497511024176 |
| LC94 | 128.548724692734 | 128.548724692734 |
| LP97 | 133.878861798863 | 133.878861798863 |
| VJKS00 | 125.366203255698 | 125.366203255698 |
| E00 | 129.015860338142 | 129.015860338142 |
| TW02 | 128.525373750749 | 128.525373750749 |
| PBE2 | 211.115736039216 | 211.115736039216 |
| PBE4 | 171.868923840077 | 171.868923840077 |
| MGGA | 129.315821551467 | 129.315821551467 |
| GDS08 | 99.7675391532951 | 99.7675391532951 |
| RDA | 128.826931423112 | 128.826931423112 |
| APBEK | 128.725957184714 | 128.725957184714 |
| revAPBEK | 129.342781578460 | 129.342781578460 |
| VT84F | 199.704067579806 | 199.704067579806 |
| L04 | 129.740956176880 | 129.740956176880 |
| L06 | 129.590330283467 | 129.590330283467 |
| revMGGA | 140.137170854014 | 140.137170854014 |
| revMGGAloc | 130.266755746171 | 130.266755746171 |
| TFLreg | 128.618566447270 | 128.618566447270 |
| LGAPGE | 129.948286099889 | 129.948286099889 |
| LGAP | 129.004757207042 | 129.004757207042 |
| MVT84F | 114.817843758354 | 114.817843758354 |
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.