Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr1O2
XC: PBE
Energy:
-43.938839 Ha
(-1,195.64 eV, -27,572.0 kcal/mol)
Enthalpy:
-43.929198 Ha
(-1,195.37 eV, -27,566.0 kcal/mol)
ฮ(H โ E):
0.009641 Ha
(0.26 eV, 6.0 kcal/mol)
Entropy: 30.93 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) |