Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 6s^2 4f^{6}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 10034.9523639460 | 10034.9523639460 |
TsKS | 10034.9526295607 | 10034.9526295607 |
TF | 9529.55089328516 | 9524.96916724975 |
W | 3886.63483890202 | 3885.83613881977 |
GEA2 | 9961.39920871871 | 9956.72873822972 |
GEA4 | 10031.9633038464 | 10027.2603264233 |
TFW | 13416.1857321871 | 13410.8053060695 |
TF5W | 10306.8778610655 | 10302.1363950137 |
P82 | 9941.83427074887 | 9937.31376101182 |
DK87 | 10015.6696531269 | 10011.0599241695 |
LLP | 10036.6755882921 | 10032.0601049121 |
OL1 | 10027.2042039616 | 10022.5281659074 |
OL2 | 10028.6658441784 | 10023.9690291825 |
P92 | 9962.23443928075 | 9957.56380061761 |
T92 | 9963.23549184935 | 9958.68910766521 |
LC94 | 10034.5615097701 | 10029.9342804429 |
LP97 | 10833.8611951657 | 10828.6523679651 |
VJKS00 | 9963.68532064240 | 9959.17706416183 |
E00 | 9985.90494148398 | 9981.19242449993 |
TW02 | 10026.9507004142 | 10022.3217662773 |
PBE2 | 13861.4444438790 | 13856.4784294528 |
PBE4 | 10676.6142219338 | 10673.9971243819 |
MGGA | 10048.8462874872 | 10044.1439564522 |
GDS08 | 3980.14971509293 | 3979.22751183184 |
RDA | 9199.65835181183 | 9199.84476111833 |
APBEK | 10038.6751026203 | 10034.0486804738 |
revAPBEK | 10054.5388970050 | 10049.8923024211 |
VT84F | 12867.5135418682 | 12862.7312586661 |
L04 | 10023.7129767768 | 10018.9923838080 |
L06 | 10023.4813733941 | 10018.7733803895 |
revMGGA | 10402.6798029891 | 10398.0093173005 |
revMGGAloc | 9846.51852012476 | 9842.06853945431 |
TFLreg | 9919.78738944505 | 9915.20560640092 |
LGAPGE | 10054.5057790547 | 10049.8042932118 |
LGAP | 10035.6153023407 | 10030.9489173945 |
MVT84F | 8570.44832241251 | 8571.05351746194 |
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.