Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr3O5
XC: PBE
Energy:
-116.389670 Ha
(-3,167.12 eV, -73,035.6 kcal/mol)
Enthalpy:
-116.361204 Ha
(-3,166.35 eV, -73,017.8 kcal/mol)
ฮ(H โ E):
0.028466 Ha
(0.77 eV, 17.9 kcal/mol)
Entropy: 51.04 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 3
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) |