Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe4H6O8
XC: PBE
Energy:
-243.307015 Ha
(-6,620.72 eV, -152,677.5 kcal/mol)
Enthalpy:
-243.197347 Ha
(-6,617.74 eV, -152,608.6 kcal/mol)
ฮ(H โ E):
0.109668 Ha
(2.98 eV, 68.8 kcal/mol)
Entropy: 104.23 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 1
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) |