REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | B2g | 0 | 2.182 eV | ||
| LUMO+2 | Au | 0 | 1.995 eV | ||
| LUMO+1 | B1u | 0 | 0.054 eV | ||
| LUMO ● | B3g | 0 | -0.317 eV | ||
| HOMO ● | B2g | 2 | -6.999 eV | ||
| HOMO-1 | Au | 2 | -8.381 eV | ||
| HOMO-2 | B3g | 2 | -9.200 eV | ||
| HOMO-3 | B1u | 2 | -9.639 eV | ||
| HOMO-4 | B3u | 2 | -10.742 eV | ||
| HOMO-5 | Ag | 2 | -10.875 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -12559.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:04:15
Added 2026-09-10 21:01:02
Legacy ID None
System
Full Name Biphenylene
Short Name biphenylene
PubChem CID 9214
Formula C12H8
Mass 152.2 u
Point Group D2h
Orientation xy
Aliases
biphenylen
Diphenylene
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1588 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix