Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe29H7O48Zn1
XC: PBE
Energy:
-1653.272824 Ha
(-44,987.84 eV, -1,037,444.4 kcal/mol)
Enthalpy:
-1652.908952 Ha
(-44,977.94 eV, -1,037,216.0 kcal/mol)
ฮ(H โ E):
0.363872 Ha
(9.90 eV, 228.3 kcal/mol)
Entropy: 337.85 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) |