Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe23H23O48Pt1
XC: PBE
Energy:
-1455.445430 Ha
(-39,604.69 eV, -913,305.8 kcal/mol)
Enthalpy:
-1454.921410 Ha
(-39,590.43 eV, -912,977.0 kcal/mol)
ฮ(H โ E):
0.524020 Ha
(14.26 eV, 328.8 kcal/mol)
Entropy: 304.78 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) |