Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr5O6
XC: PBE
Energy:
-156.860816 Ha
(-4,268.40 eV, -98,431.6 kcal/mol)
Enthalpy:
-156.823103 Ha
(-4,267.37 eV, -98,408.0 kcal/mol)
ฮ(H โ E):
0.037713 Ha
(1.03 eV, 23.7 kcal/mol)
Entropy: 66.26 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) |