Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr3O2
XC: PBE
Energy:
-68.413608 Ha
(-1,861.63 eV, -42,930.2 kcal/mol)
Enthalpy:
-68.398396 Ha
(-1,861.22 eV, -42,920.6 kcal/mol)
ฮ(H โ E):
0.015212 Ha
(0.41 eV, 9.5 kcal/mol)
Entropy: 47.26 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) |