Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe4H4O8
XC: PBE
Energy:
-242.207600 Ha
(-6,590.80 eV, -151,987.6 kcal/mol)
Enthalpy:
-242.114613 Ha
(-6,588.27 eV, -151,929.2 kcal/mol)
ฮ(H โ E):
0.092987 Ha
(2.53 eV, 58.4 kcal/mol)
Entropy: 42.05 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) |