Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe3H1O2
XC: PBE
Energy:
-116.400015 Ha
(-3,167.41 eV, -73,042.1 kcal/mol)
Enthalpy:
-116.373943 Ha
(-3,166.70 eV, -73,025.8 kcal/mol)
ฮ(H โ E):
0.026072 Ha
(0.71 eV, 16.4 kcal/mol)
Entropy: 41.73 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 6
Genome:
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
Unit Cell
Pseudopotentials
Spin:
โ up
โ down
Atomic Spins:
Spin Data
| Atom |
Type |
Wannier |
DLY |
Bader |
ฮ(DโW) |
ฮ(BโW) |