Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe14H16O31Zn2
XC: PBE
Energy:
-1035.256633 Ha
(-28,170.77 eV, -649,633.3 kcal/mol)
Enthalpy:
-1034.900229 Ha
(-28,161.07 eV, -649,409.7 kcal/mol)
ฮ(H โ E):
0.356404 Ha
(9.70 eV, 223.6 kcal/mol)
Entropy: 197.15 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) |