Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr6O5
XC: PBE
Energy:
-153.066888 Ha
(-4,165.16 eV, -96,050.9 kcal/mol)
Enthalpy:
-153.030597 Ha
(-4,164.17 eV, -96,028.1 kcal/mol)
ฮ(H โ E):
0.036291 Ha
(0.99 eV, 22.8 kcal/mol)
Entropy: 74.15 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) |