Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Fe32H32O64
XC: PBE
Energy:
-1939.042428 Ha
(-52,764.03 eV, -1,216,767.5 kcal/mol)
Enthalpy:
-1938.320163 Ha
(-52,744.38 eV, -1,216,314.3 kcal/mol)
ฮ(H โ E):
0.722265 Ha
(19.65 eV, 453.2 kcal/mol)
Entropy: 400.84 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) |