Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe29H7O48Zn1
XC: PBE
Energy:
-1653.098093 Ha
(-44,983.09 eV, -1,037,334.7 kcal/mol)
Enthalpy:
-1652.738431 Ha
(-44,973.30 eV, -1,037,109.0 kcal/mol)
ฮ(H โ E):
0.359662 Ha
(9.79 eV, 225.7 kcal/mol)
Entropy: 336.68 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) |