Element | Configuration | Total Energy |
---|---|---|
N | \(1s^2 2s^2 2p^3\) | -54.023168 |
Kinetic Energy
Kohn-Sham | Thomas-Fermi | von Weizsacker |
---|---|---|
53.730226 | - | 43.145514 |
Eigenvalues
\(f_{nl}\) | \(n\) | \(l\) | \(\varepsilon_{nl}\) |
---|---|---|---|
2.0 | \(1\) | \(0\) | -14.01138204 |
2.0 | \(2\) | \(0\) | - 0.67604909 |
3.0 | \(2\) | \(1\) | - 0.26621431 |
Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^3\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 54.4009341800000 | 54.4009341800000 |
TsKS | 54.4009371452610 | 54.4009371452610 |
TF | 49.4763386483668 | 48.6270595026435 |
W | 44.1730132560220 | 43.8025620985206 |
GEA2 | 54.3844512323692 | 53.4940108469236 |
GEA4 | 55.4118962413790 | 54.4891531842343 |
TFW | 93.6493519043889 | 92.4296216011642 |
TF5W | 58.3109412995712 | 57.3875719223476 |
P82 | 52.7166756733165 | 51.8632169306601 |
DK87 | 54.0645068761442 | 53.2404267237341 |
LLP | 54.4209684876137 | 53.5707645337499 |
OL1 | 54.8807887320026 | 53.9882231948479 |
OL2 | 54.7431300995443 | 53.8470697755272 |
P92 | 54.3941615003072 | 53.5036410050228 |
T92 | 54.5775913256921 | 53.7436636877930 |
LC94 | 54.5323759841287 | 53.6769556425650 |
LP97 | 56.2481686035294 | 55.2826485613207 |
VJKS00 | 52.4621404517067 | 51.7755652349084 |
E00 | 55.1873895905041 | 54.2139195136272 |
TW02 | 54.4917149877658 | 53.6556962395195 |
PBE2 | 92.8882325674649 | 92.1638897433236 |
PBE4 | 73.3846767532409 | 73.2682995771840 |
MGGA | 54.8488214156529 | 53.8813753344949 |
GDS08 | 49.0556310396921 | 48.4806967384437 |
RDA | 54.8860516821239 | 54.1359524782598 |
APBEK | 54.5738592035084 | 53.7394167431360 |
revAPBEK | 54.9242456977330 | 54.0814771479429 |
VT84F | 89.0897475865782 | 87.7761072086523 |
L04 | 55.3926153112469 | 54.5612069380591 |
L06 | 55.3610717412572 | 54.4502813620169 |
revMGGA | 60.6024039647211 | 59.6243877261816 |
revMGGAloc | 56.3966087456276 | 55.3199838606116 |
TFLreg | 54.9355813768863 | 54.0090906890196 |
LGAPGE | 55.4583333567034 | 54.5401031057636 |
LGAP | 54.8080795688395 | 53.9595120658230 |
MVT84F | 50.7366110891669 | 49.7311192082142 |
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.