Element | Configuration | Total Energy |
---|---|---|
B | \(1s^2 2s^2 2p^1\) | -24.343203 |
Kinetic Energy
Kohn-Sham | Thomas-Fermi | von Weizsacker |
---|---|---|
24.160125 | - | 21.484412 |
Eigenvalues
\(f_{nl}\) | \(n\) | \(l\) | \(\varepsilon_{nl}\) |
---|---|---|---|
2.0 | \(1\) | \(0\) | -6.56410695 |
2.0 | \(2\) | \(0\) | -0.34468355 |
1.0 | \(2\) | \(1\) | -0.13660202 |
Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^1\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 24.5290607250000 | 24.5290607250000 |
TsKS | 24.5290614692334 | 24.5290614692334 |
TF | 22.0090377261004 | 21.9654847191771 |
W | 21.9279361632557 | 21.9005759328385 |
GEA2 | 24.4454750775733 | 24.3988820450480 |
GEA4 | 24.9769743799453 | 24.9256959694083 |
TFW | 43.9369738893561 | 43.8660606520157 |
TF5W | 26.3946249587516 | 26.3455999057448 |
P82 | 23.4721441802632 | 23.4266902263310 |
DK87 | 24.1314664144748 | 24.0743698576255 |
LLP | 24.3973086369056 | 24.3538556213588 |
OL1 | 24.6778997977801 | 24.6311830708948 |
OL2 | 24.6055568600441 | 24.5586705529788 |
P92 | 24.4503050726858 | 24.4037060612540 |
T92 | 24.5116049088622 | 24.4690375418136 |
LC94 | 24.4630182221666 | 24.4192805103718 |
LP97 | 25.0214162696536 | 24.9719021596055 |
VJKS00 | 23.3004185742801 | 23.2725976362359 |
E00 | 24.8997074506344 | 24.8437697623647 |
TW02 | 24.4362387562847 | 24.3940708519783 |
PBE2 | 42.9932818241636 | 42.9619790563870 |
PBE4 | 33.3257216110377 | 33.2993769821971 |
MGGA | 24.5740422988266 | 24.4766640203986 |
GDS08 | 24.2538649725836 | 24.1890478967335 |
RDA | 24.7370443611180 | 24.6775213214917 |
APBEK | 24.4726213228916 | 24.4305104936792 |
revAPBEK | 24.6608027772420 | 24.6184355711111 |
VT84F | 41.5951525151408 | 41.5179907875008 |
L04 | 24.9797772395190 | 24.9444905378685 |
L06 | 24.9675717945133 | 24.9278017718904 |
revMGGA | 27.6179132320387 | 27.5546219314469 |
revMGGAloc | 25.6815343991356 | 25.6268930402839 |
TFLreg | 24.8005775951485 | 24.7188977482527 |
LGAPGE | 24.9878219772432 | 24.9386058456496 |
LGAP | 24.6167589301107 | 24.5747342565382 |
MVT84F | 23.5939542366603 | 23.5218108655078 |
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.