Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cu2Fe22H24O47
XC: PBE
Energy:
-1491.076646 Ha
(-40,574.26 eV, -935,664.7 kcal/mol)
Enthalpy:
-1490.547387 Ha
(-40,559.86 eV, -935,332.6 kcal/mol)
ฮ(H โ E):
0.529259 Ha
(14.40 eV, 332.1 kcal/mol)
Entropy: 308.44 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) |