Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^1 4d^{4}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 3753.59772032400 | 3753.59772032400 |
TsKS | 3753.59777850298 | 3753.59777850298 |
TF | 3543.37390809539 | 3542.79115020118 |
W | 1667.95017991458 | 1667.64425498085 |
GEA2 | 3728.70170586368 | 3728.08495631017 |
GEA4 | 3759.84356576991 | 3759.19737212317 |
TFW | 5211.32408800997 | 5210.43540518204 |
TF5W | 3876.96394407830 | 3876.32000119735 |
P82 | 3717.47102159539 | 3716.90529031347 |
DK87 | 3752.12033537282 | 3751.49148988066 |
LLP | 3757.33568597310 | 3756.74842435655 |
OL1 | 3755.10077825748 | 3754.48302091141 |
OL2 | 3753.88483706455 | 3753.26453215020 |
P92 | 3729.06209235578 | 3728.44527587796 |
T92 | 3735.73954514228 | 3735.16162164249 |
LC94 | 3757.05253975776 | 3756.46145986508 |
LP97 | 4028.35574443777 | 4027.69322442954 |
VJKS00 | 3723.36143815537 | 3722.89337374540 |
E00 | 3740.55781757070 | 3739.86651666765 |
TW02 | 3754.74181169531 | 3754.16020284125 |
PBE2 | 5383.06322006533 | 5382.49700200357 |
PBE4 | 4258.78680981427 | 4258.54306740972 |
MGGA | 3765.71370035046 | 3765.08183250389 |
GDS08 | 1723.70046876846 | 1723.00532413677 |
RDA | 3568.49947743173 | 3567.98738680971 |
APBEK | 3759.57131329040 | 3758.99060816748 |
revAPBEK | 3767.07521827521 | 3766.48903197493 |
VT84F | 5018.74814770607 | 5017.88735350859 |
L04 | 3756.46634156743 | 3755.87327530931 |
L06 | 3756.16452943787 | 3755.55678156359 |
revMGGA | 3923.96940163675 | 3923.35265290069 |
revMGGAloc | 3693.55562735086 | 3693.02300460677 |
TFLreg | 3716.45534476504 | 3715.87258806025 |
LGAPGE | 3767.91847731070 | 3767.27874862915 |
LGAP | 3758.73292643016 | 3758.14409744467 |
MVT84F | 3263.74183033413 | 3262.72914745003 |
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.