Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr6O7
XC: PBE
Energy:
-185.048377 Ha
(-5,035.42 eV, -116,119.6 kcal/mol)
Enthalpy:
-185.003911 Ha
(-5,034.21 eV, -116,091.7 kcal/mol)
ฮ(H โ E):
0.044466 Ha
(1.21 eV, 27.9 kcal/mol)
Entropy: 82.95 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 7
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) |