Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe31H1O48Zn1
XC: PBE
Energy:
-1705.777834 Ha
(-46,416.58 eV, -1,070,391.8 kcal/mol)
Enthalpy:
-1705.475976 Ha
(-46,408.37 eV, -1,070,202.3 kcal/mol)
ฮ(H โ E):
0.301858 Ha
(8.21 eV, 189.4 kcal/mol)
Entropy: 331.86 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) |