Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe3H1O2
XC: PBE
Energy:
-116.400022 Ha
(-3,167.41 eV, -73,042.1 kcal/mol)
Enthalpy:
-116.374171 Ha
(-3,166.70 eV, -73,025.9 kcal/mol)
ฮ(H โ E):
0.025851 Ha
(0.70 eV, 16.2 kcal/mol)
Entropy: 46.11 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) |