Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe22H24O47Pt2
XC: PBE
Energy:
-1441.817693 Ha
(-39,233.86 eV, -904,754.3 kcal/mol)
Enthalpy:
-1441.297077 Ha
(-39,219.69 eV, -904,427.6 kcal/mol)
ฮ(H โ E):
0.520616 Ha
(14.17 eV, 326.7 kcal/mol)
Entropy: 338.11 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) |