Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe29H7O48Zn1
XC: PBE
Energy:
-1653.085082 Ha
(-44,982.74 eV, -1,037,326.6 kcal/mol)
Enthalpy:
-1652.724000 Ha
(-44,972.91 eV, -1,037,100.0 kcal/mol)
ฮ(H โ E):
0.361082 Ha
(9.83 eV, 226.6 kcal/mol)
Entropy: 342.39 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) |