Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe4H4O8
XC: PBE
Energy:
-242.070967 Ha
(-6,587.09 eV, -151,901.8 kcal/mol)
Enthalpy:
-241.983609 Ha
(-6,584.71 eV, -151,847.0 kcal/mol)
ฮ(H โ E):
0.087358 Ha
(2.38 eV, 54.8 kcal/mol)
Entropy: 60.40 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 21
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) |