Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 526.817512750000 | 526.817512750000 |
TsKS | 526.817519013201 | 526.817519013201 |
TF | 489.953930678119 | 489.953930678119 |
W | 308.424046669460 | 308.424046669460 |
GEA2 | 524.223269196949 | 524.223269196949 |
GEA4 | 530.439800798571 | 530.439800798571 |
TFW | 798.377977347580 | 798.377977347580 |
TF5W | 551.638740012011 | 551.638740012011 |
P82 | 519.569347708804 | 519.569347708804 |
DK87 | 527.558995751005 | 527.558995751005 |
LLP | 527.727518881361 | 527.727518881361 |
OL1 | 528.444961882904 | 528.444961882904 |
OL2 | 527.744804074964 | 527.744804074964 |
P92 | 524.290516673381 | 524.290516673381 |
T92 | 526.629261060343 | 526.629261060343 |
LC94 | 527.984900352669 | 527.984900352669 |
LP97 | 557.013959674936 | 557.013959674936 |
VJKS00 | 519.653743801694 | 519.653743801694 |
E00 | 527.229582202116 | 527.229582202116 |
TW02 | 527.843960155863 | 527.843960155863 |
PBE2 | 819.135298165896 | 819.135298165896 |
PBE4 | 670.301747633504 | 670.301747633504 |
MGGA | 530.656830146738 | 530.656830146738 |
GDS08 | 326.954395582050 | 326.954395582050 |
RDA | 523.369146805392 | 523.369146805392 |
APBEK | 528.628232720038 | 528.628232720038 |
revAPBEK | 530.388459108436 | 530.388459108436 |
VT84F | 770.710207503042 | 770.710207503042 |
L04 | 530.066563099456 | 530.066563099456 |
L06 | 529.807450572316 | 529.807450572316 |
revMGGA | 562.969315113705 | 562.969315113705 |
revMGGAloc | 524.274199544941 | 524.274199544941 |
TFLreg | 524.213194403090 | 524.213194403090 |
LGAPGE | 531.352501615163 | 531.352501615163 |
LGAP | 528.982120580324 | 528.982120580324 |
MVT84F | 474.321619748316 | 474.321619748316 |
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.