Color spins:
Magnetic Graph
Click Graph (network) or Matrix (pairwise view)
Formula: C1H5N1
XC: PBE
Energy:
-18.635537 Ha
(-507.10 eV, -11,694.0 kcal/mol)
Enthalpy:
-18.566772 Ha
(-505.23 eV, -11,650.8 kcal/mol)
ฮ(H โ E):
0.068765 Ha
(1.87 eV, 43.2 kcal/mol)
Entropy: 20.05 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) |