TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1g | 0.000 | 3.752 eV |
| ▸ | S2 | B3u | 0.135 | 4.278 eV |
| ▸ | S3 | Ag | 0.000 | 5.547 eV |
| ▸ | S4 | B3u | 1.887 | 5.996 eV |
| ▸ | S5 | B1g | 0.000 | 6.264 eV |
| ▸ | S6 | B2u | 0.000 | 6.407 eV |
| ▸ | S7 | B2u | 0.007 | 6.638 eV |
| ▸ | S8 | Au | 0.000 | 6.705 eV |
| ▸ | S9 | B1u | 0.003 | 6.906 eV |
| ▸ | S10 | B3g | 0.000 | 6.927 eV |
| ▸ | S11 | B2g | 0.000 | 6.945 eV |
| ▸ | S12 | Ag | 0.000 | 7.021 eV |
| ▸ | S13 | B1u | 0.005 | 7.091 eV |
| ▸ | S14 | Ag | 0.000 | 7.296 eV |
| ▸ | S15 | B2g | 0.000 | 7.323 eV |
| ▸ | S16 | Au | 0.000 | 7.430 eV |
| ▸ | S17 | B1u | 0.003 | 7.444 eV |
| ▸ | S18 | B2u | 0.386 | 7.460 eV |
| ▸ | S19 | B3g | 0.000 | 7.557 eV |
| ▸ | S20 | B2g | 0.000 | 7.742 eV |
| ▸ | S21 | B3g | 0.000 | 7.872 eV |
| ▸ | S22 | Au | 0.000 | 8.107 eV |
| ▸ | S23 | B3g | 0.000 | 8.143 eV |
| ▸ | S24 | Au | 0.000 | 8.230 eV |
| ▸ | S25 | B2g | 0.000 | 8.278 eV |
| ▸ | S26 | B3u | 0.064 | 8.326 eV |
| ▸ | S27 | Ag | 0.000 | 8.353 eV |
| ▸ | S28 | B1g | 0.000 | 8.366 eV |
| ▸ | S29 | B2g | 0.000 | 8.371 eV |
| ▸ | S30 | B2u | 1.343 | 8.386 eV |
| ▸ | S31 | B1g | 0.000 | 8.619 eV |
| ▸ | S32 | B1u | 0.017 | 8.620 eV |
| ▸ | S33 | B2g | 0.000 | 8.621 eV |
| ▸ | S34 | Au | 0.000 | 8.651 eV |
| ▸ | S35 | B1u | 0.010 | 8.743 eV |
| ▸ | S36 | B3g | 0.000 | 8.779 eV |
| ▸ | S37 | B1u | 0.005 | 8.961 eV |
| ▸ | S38 | B3u | 0.208 | 8.991 eV |
| ▸ | S39 | Au | 0.000 | 9.026 eV |
| ▸ | S40 | Au | 0.000 | 9.148 eV |
| ▸ | S41 | B1g | 0.000 | 9.176 eV |
| ▸ | S42 | B3g | 0.000 | 9.184 eV |
| ▸ | S43 | B1u | 0.006 | 9.206 eV |
| ▸ | S44 | B3g | 0.000 | 9.321 eV |
| ▸ | S45 | B2g | 0.000 | 9.339 eV |
| ▸ | S46 | B1g | 0.000 | 9.364 eV |
| ▸ | S47 | B3u | 0.023 | 9.415 eV |
| ▸ | S48 | B2g | 0.000 | 9.495 eV |
| ▸ | S49 | B1u | 0.012 | 9.564 eV |
| ▸ | S50 | Au | 0.000 | 9.604 eV |
| ▸ | S51 | B1u | 0.002 | 9.692 eV |
| ▸ | S52 | Au | 0.000 | 9.699 eV |
| ▸ | S53 | Au | 0.000 | 9.727 eV |
| ▸ | S54 | B3g | 0.000 | 9.743 eV |
| ▸ | S55 | B1u | 0.003 | 9.775 eV |
| ▸ | S56 | B2g | 0.000 | 9.787 eV |
| ▸ | S57 | Au | 0.000 | 9.809 eV |
| ▸ | S58 | B3g | 0.000 | 9.861 eV |
| ▸ | S59 | B2u | 0.000 | 9.862 eV |
| ▸ | S60 | B1u | 0.001 | 9.885 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
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| 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