Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^1 4d^{10}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 5197.69846898400 | 5197.69846898400 |
TsKS | 5197.69801736423 | 5197.69801736423 |
TF | 4918.69044091989 | 4918.67433608625 |
W | 2206.10211849879 | 2206.05879746184 |
GEA2 | 5163.81289853086 | 5163.79198024867 |
GEA4 | 5204.61218071730 | 5204.58327257457 |
TFW | 7124.79255941869 | 7124.73313354809 |
TF5W | 5359.91086461964 | 5359.88609557861 |
P82 | 5150.31578787279 | 5150.29542441169 |
DK87 | 5194.75448009678 | 5194.70738580740 |
LLP | 5203.35945236824 | 5203.34379423831 |
OL1 | 5199.53634996927 | 5199.51538792093 |
OL2 | 5198.69505312087 | 5198.67402236431 |
P92 | 5164.28872379486 | 5164.26779586051 |
T92 | 5170.58350742754 | 5170.56828887187 |
LC94 | 5202.70169361539 | 5202.68566589705 |
LP97 | 5591.91194796633 | 5591.89363886297 |
VJKS00 | 5159.69872122761 | 5159.71102616008 |
E00 | 5178.84737980226 | 5178.80634885325 |
TW02 | 5199.22637520083 | 5199.21250307035 |
PBE2 | 7360.92169923003 | 7360.92507536835 |
PBE4 | 5768.75871409983 | 5768.73408798440 |
MGGA | 5213.08105454315 | 5213.05642384605 |
GDS08 | 2273.19523667726 | 2273.07961113814 |
RDA | 4882.99945575139 | 4882.92924396342 |
APBEK | 5205.70682634062 | 5205.69301070865 |
revAPBEK | 5215.31331165127 | 5215.29933328417 |
VT84F | 6851.51433291257 | 6851.43332340426 |
L04 | 5200.09242273447 | 5200.08607382240 |
L06 | 5199.78403921126 | 5199.77220920242 |
revMGGA | 5419.38905854387 | 5419.36814106107 |
revMGGAloc | 5110.81564137652 | 5110.80668607450 |
TFLreg | 5145.07591433527 | 5145.05993348011 |
LGAPGE | 5215.98479681013 | 5215.95882963975 |
LGAP | 5204.35173047382 | 5204.33858217827 |
MVT84F | 4499.54466634454 | 4499.44937301842 |
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.