Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cr7O7
XC: PBE
Energy:
-197.194210 Ha
(-5,365.93 eV, -123,741.2 kcal/mol)
Enthalpy:
-197.147137 Ha
(-5,364.65 eV, -123,711.7 kcal/mol)
ฮ(H โ E):
0.047073 Ha
(1.28 eV, 29.5 kcal/mol)
Entropy: 91.82 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) |