Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr3O3
XC: PBE
Energy:
-84.456538 Ha
(-2,298.18 eV, -52,997.3 kcal/mol)
Enthalpy:
-84.436729 Ha
(-2,297.64 eV, -52,984.8 kcal/mol)
ฮ(H โ E):
0.019809 Ha
(0.54 eV, 12.4 kcal/mol)
Entropy: 48.10 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) |