Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr6O11
XC: PBE
Energy:
-248.932409 Ha
(-6,773.80 eV, -156,207.4 kcal/mol)
Enthalpy:
-248.869744 Ha
(-6,772.09 eV, -156,168.1 kcal/mol)
ฮ(H โ E):
0.062665 Ha
(1.71 eV, 39.3 kcal/mol)
Entropy: 98.09 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) |