Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: Cu2Fe22H24O47
XC: PBE
Energy:
-1491.108760 Ha
(-40,575.14 eV, -935,684.9 kcal/mol)
Enthalpy:
-1490.576802 Ha
(-40,560.66 eV, -935,351.1 kcal/mol)
ฮ(H โ E):
0.531958 Ha
(14.48 eV, 333.8 kcal/mol)
Entropy: 301.41 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) |