Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 4f^{14} 6s^2 5d^{10} 6p^1\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 18961.8246923690 | 18961.8246923690 |
TsKS | 18961.8246373796 | 18961.8246373796 |
TF | 18091.9198021548 | 18091.9073597872 |
W | 6688.21695046584 | 6688.19866443182 |
GEA2 | 18835.0550188732 | 18835.0405447240 |
GEA4 | 18954.1781715086 | 18954.1611209980 |
TFW | 24780.1367526206 | 24780.1060242190 |
TF5W | 19429.5631922480 | 19429.5470926736 |
P82 | 18806.0217590917 | 18806.0109357994 |
DK87 | 18926.7250333117 | 18926.7147086636 |
LLP | 18973.0698751984 | 18973.0574931764 |
OL1 | 18953.4161198082 | 18953.4016168025 |
OL2 | 18962.0620380832 | 18962.0474791095 |
P92 | 18836.4864490799 | 18836.4719708772 |
T92 | 18815.7230695202 | 18815.7109513455 |
LC94 | 18968.0077618946 | 18967.9951199573 |
LP97 | 20568.1621395954 | 20568.1479942400 |
VJKS00 | 18852.3743055876 | 18852.3703290954 |
E00 | 18874.5589560957 | 18874.5394568214 |
TW02 | 18952.2872597881 | 18952.2754642506 |
PBE2 | 25587.4208631862 | 25587.4145658635 |
PBE4 | 19381.5329214245 | 19381.5518039201 |
MGGA | 18985.9030757767 | 18985.8878389925 |
GDS08 | 6822.46372306823 | 6822.40168404865 |
RDA | 16907.4905124202 | 16907.4658699234 |
APBEK | 18972.9044548476 | 18972.8927431333 |
revAPBEK | 18998.6756030170 | 18998.6634670272 |
VT84F | 23706.1984410073 | 23706.1644496655 |
L04 | 18939.6407733298 | 18939.6263278314 |
L06 | 18939.5912186519 | 18939.5760445528 |
revMGGA | 19583.7994486652 | 19583.7849744449 |
revMGGAloc | 18611.8149982363 | 18611.8055727320 |
TFLreg | 18755.3972966087 | 18755.3848542407 |
LGAPGE | 18997.8245744933 | 18997.8085494295 |
LGAP | 18967.4634123694 | 18967.4509629883 |
MVT84F | 15988.9645941727 | 15988.9181614235 |
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.