Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr3O6
XC: PBE
Energy:
-132.357207 Ha
(-3,601.62 eV, -83,055.4 kcal/mol)
Enthalpy:
-132.324529 Ha
(-3,600.73 eV, -83,034.9 kcal/mol)
ฮ(H โ E):
0.032678 Ha
(0.89 eV, 20.5 kcal/mol)
Entropy: 54.77 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) |