Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe4H2O6
XC: PBE
Energy:
-208.950636 Ha
(-5,685.84 eV, -131,118.5 kcal/mol)
Enthalpy:
-208.893069 Ha
(-5,684.27 eV, -131,082.4 kcal/mol)
ฮ(H โ E):
0.057567 Ha
(1.57 eV, 36.1 kcal/mol)
Entropy: 75.18 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) |