Element | Configuration | Total Energy |
---|---|---|
C | \(1s^2 2s^2 2p^2\) | -37.424374 |
Kinetic Energy
Kohn-Sham | Thomas-Fermi | von Weizsacker |
---|---|---|
31.409329 | - | 21.484412 |
Eigenvalues
\(f_{nl}\) | \(n\) | \(l\) | \(\varepsilon_{nl}\) |
---|---|---|---|
2.0 | \(1\) | \(0\) | -9.94755204 |
2.0 | \(2\) | \(0\) | -0.50080608 |
2.0 | \(2\) | \(1\) | -0.19914393 |
Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^2\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 37.6886189600000 | 37.6886189600000 |
TsKS | 37.6886194371319 | 37.6886194371319 |
TF | 33.9182431831409 | 33.6489165139248 |
W | 32.0812018918995 | 31.9422210277154 |
GEA2 | 37.4828211711298 | 37.1980521836709 |
GEA4 | 38.2427053924353 | 37.9425764366542 |
TFW | 65.9994450750404 | 65.5911375416402 |
TF5W | 40.3344835615208 | 40.0373607194679 |
P82 | 36.1634666708205 | 35.8862123020982 |
DK87 | 37.1494917631050 | 36.8600219252634 |
LLP | 37.4644777532336 | 37.1952751935615 |
OL1 | 37.8329008864705 | 37.5474191715610 |
OL2 | 37.7291903242686 | 37.4426235369131 |
P92 | 37.4898810019726 | 37.2050818031309 |
T92 | 37.6087291825505 | 37.3448361176861 |
LC94 | 37.5526923044975 | 37.2817206767935 |
LP97 | 38.5606355163026 | 38.2544460869036 |
VJKS00 | 35.9668853509530 | 35.7666218146179 |
E00 | 38.0986554831145 | 37.7767488372010 |
TW02 | 37.5209275778472 | 37.2577867392708 |
PBE2 | 65.0847531149541 | 64.8718353497101 |
PBE4 | 51.0026190269936 | 50.9159166358989 |
MGGA | 37.7753810101948 | 37.2827586130741 |
GDS08 | 35.5867040930243 | 35.3358442439480 |
RDA | 37.9168011498442 | 37.6226190211209 |
APBEK | 37.5775803685292 | 37.3149229689321 |
revAPBEK | 37.8420149098671 | 37.5769070718813 |
VT84F | 62.5989650842566 | 62.1462741889338 |
L04 | 38.2462716500224 | 38.0042733862674 |
L06 | 38.2153355180164 | 37.9358060719376 |
revMGGA | 42.0571381198333 | 41.7202215831172 |
revMGGAloc | 39.1028639461100 | 38.7392832166085 |
TFLreg | 37.9363599308887 | 37.6097581372374 |
LGAPGE | 38.2673125616772 | 37.9710848133490 |
LGAP | 37.7667703643030 | 37.5009528496869 |
MVT84F | 35.4871898950336 | 35.1305070612302 |
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.