Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe22H24O47Zn2
XC: PBE
Energy:
-1520.023104 Ha
(-41,361.94 eV, -953,828.9 kcal/mol)
Enthalpy:
-1519.493607 Ha
(-41,347.53 eV, -953,496.6 kcal/mol)
ฮ(H โ E):
0.529497 Ha
(14.41 eV, 332.3 kcal/mol)
Entropy: 294.83 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) |