Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe4H4O8
XC: PBE
Energy:
-242.203424 Ha
(-6,590.69 eV, -151,984.9 kcal/mol)
Enthalpy:
-242.109790 Ha
(-6,588.14 eV, -151,926.2 kcal/mol)
ฮ(H โ E):
0.093634 Ha
(2.55 eV, 58.8 kcal/mol)
Entropy: 51.07 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) |