Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^6\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 1262.44366453300 | 1262.44366453300 |
TsKS | 1262.44357265212 | 1262.44357265212 |
TF | 1179.12112774891 | 1177.35627572357 |
W | 657.268532081861 | 656.854589284932 |
GEA2 | 1252.15096464689 | 1250.34011897745 |
GEA4 | 1264.91470603421 | 1263.08387597294 |
TFW | 1836.38965983077 | 1834.21086500850 |
TF5W | 1310.57483416528 | 1308.72719358055 |
P82 | 1245.39537338379 | 1243.74773609019 |
DK87 | 1260.74406496553 | 1259.05645454828 |
LLP | 1261.42535103425 | 1259.65109525194 |
OL1 | 1261.73133374104 | 1259.91767304093 |
OL2 | 1260.59013766189 | 1258.76843974678 |
P92 | 1252.29377028402 | 1250.48283697563 |
T92 | 1256.78259158653 | 1255.03790181958 |
LC94 | 1261.66260541654 | 1259.88119255704 |
LP97 | 1340.50751954326 | 1338.50111209692 |
VJKS00 | 1246.30145289116 | 1244.61999267154 |
E00 | 1257.61595823719 | 1255.76740279918 |
TW02 | 1261.15816264728 | 1259.38390664368 |
PBE2 | 1892.48354543495 | 1890.65366700930 |
PBE4 | 1536.70238998501 | 1536.74169458290 |
MGGA | 1266.40966723130 | 1264.58536590600 |
GDS08 | 687.756713495277 | 687.228182141512 |
RDA | 1234.93940264419 | 1234.59610645156 |
APBEK | 1262.94265899226 | 1261.17045496352 |
revAPBEK | 1266.30883003938 | 1264.52391873844 |
VT84F | 1774.42024206432 | 1772.83744085154 |
L04 | 1263.83688618330 | 1261.98389614943 |
L06 | 1263.52704933528 | 1261.68478735340 |
revMGGA | 1331.83419006912 | 1330.02299785671 |
revMGGAloc | 1245.04046860750 | 1243.34026959225 |
TFLreg | 1249.50528603302 | 1247.73886636092 |
LGAPGE | 1267.37315134004 | 1265.54196123034 |
LGAP | 1263.09565771667 | 1261.29693477141 |
MVT84F | 1119.89174654655 | 1118.10536901352 |
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.