Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr2O5
XC: PBE
Energy:
-104.159048 Ha
(-2,834.31 eV, -65,360.8 kcal/mol)
Enthalpy:
-104.132478 Ha
(-2,833.59 eV, -65,344.1 kcal/mol)
ฮ(H โ E):
0.026570 Ha
(0.72 eV, 16.7 kcal/mol)
Entropy: 44.56 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) |