Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr6O6
XC: PBE
Energy:
-169.066265 Ha
(-4,600.53 eV, -106,090.7 kcal/mol)
Enthalpy:
-169.025785 Ha
(-4,599.43 eV, -106,065.3 kcal/mol)
ฮ(H โ E):
0.040480 Ha
(1.10 eV, 25.4 kcal/mol)
Entropy: 76.67 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 1
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) |