Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr1O1
XC: PBE
Energy:
-28.012598 Ha
(-762.26 eV, -17,578.2 kcal/mol)
Enthalpy:
-28.007262 Ha
(-762.12 eV, -17,574.8 kcal/mol)
ฮ(H โ E):
0.005336 Ha
(0.15 eV, 3.3 kcal/mol)
Entropy: 23.95 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) |