Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 676.758185367000 | 676.758185367000 |
TsKS | 676.758136927157 | 676.758136927157 |
TF | 630.062390858319 | 630.062390858319 |
W | 384.082920028839 | 384.082920028839 |
GEA2 | 672.738270861523 | 672.738270861523 |
GEA4 | 680.407940678269 | 680.407940678269 |
TFW | 1014.14531088715 | 1014.14531088715 |
TF5W | 706.878974864086 | 706.878974864086 |
P82 | 667.491428212303 | 667.491428212303 |
DK87 | 677.134565261693 | 677.134565261693 |
LLP | 677.403219204288 | 677.403219204288 |
OL1 | 678.085859930205 | 678.085859930205 |
OL2 | 677.262318252265 | 677.262318252265 |
P92 | 672.821939828701 | 672.821939828701 |
T92 | 675.702075483263 | 675.702075483263 |
LC94 | 677.673059056303 | 677.673059056303 |
LP97 | 716.299074667108 | 716.299074667108 |
VJKS00 | 667.744190976592 | 667.744190976592 |
E00 | 676.291694466821 | 676.291694466821 |
TW02 | 677.473242701672 | 677.473242701672 |
PBE2 | 1042.06334212636 | 1042.06334212636 |
PBE4 | 851.561836994258 | 851.561836994258 |
MGGA | 680.904844609574 | 680.904844609574 |
GDS08 | 404.117389870011 | 404.117389870011 |
RDA | 670.082022494739 | 670.082022494739 |
APBEK | 678.468686802524 | 678.468686802524 |
revAPBEK | 680.597967598576 | 680.597967598576 |
VT84F | 979.441384452300 | 979.441384452300 |
L04 | 679.926401105728 | 679.926401105728 |
L06 | 679.640172275515 | 679.640172275515 |
revMGGA | 720.337127405274 | 720.337127405274 |
revMGGAloc | 671.191753505479 | 671.191753505479 |
TFLreg | 672.158613532295 | 672.158613532295 |
LGAPGE | 681.608990640470 | 681.608990640470 |
LGAP | 678.807665533003 | 678.807665533003 |
MVT84F | 610.878488515181 | 610.878488515181 |
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.