Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr5O5
XC: PBE
Energy:
-140.769682 Ha
(-3,830.54 eV, -88,334.3 kcal/mol)
Enthalpy:
-140.736550 Ha
(-3,829.64 eV, -88,313.5 kcal/mol)
ฮ(H โ E):
0.033132 Ha
(0.90 eV, 20.8 kcal/mol)
Entropy: 69.94 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) |