Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe23H25O48Pt1
XC: PBE
Energy:
-1456.646945 Ha
(-39,637.38 eV, -914,059.8 kcal/mol)
Enthalpy:
-1456.104709 Ha
(-39,622.63 eV, -913,719.5 kcal/mol)
ฮ(H โ E):
0.542236 Ha
(14.75 eV, 340.3 kcal/mol)
Entropy: 317.50 cal molโปยน Kโปยน
Charge: 0
Multiplicity: 6
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) |