Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: F2Fe24H22O46
XC: PBE
Energy:
-1469.613816 Ha
(-39,990.23 eV, -922,196.6 kcal/mol)
Enthalpy:
-1469.101313 Ha
(-39,976.28 eV, -921,875.0 kcal/mol)
ฮ(H โ E):
0.512503 Ha
(13.95 eV, 321.6 kcal/mol)
Entropy: 302.82 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) |