Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr5O9
XC: PBE
Energy:
-204.751303 Ha
(-5,571.57 eV, -128,483.4 kcal/mol)
Enthalpy:
-204.699903 Ha
(-5,570.17 eV, -128,451.1 kcal/mol)
ฮ(H โ E):
0.051400 Ha
(1.40 eV, 32.3 kcal/mol)
Entropy: 77.42 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) |