TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.024 | 4.083 eV |
| ▸ | S2 | A1 | 0.004 | 4.084 eV |
| ▸ | S3 | B1 | 0.018 | 4.587 eV |
| ▸ | S4 | A1 | 0.095 | 4.756 eV |
| ▸ | S5 | B1 | 0.052 | 4.947 eV |
| ▸ | S6 | A1 | 1.875 | 5.048 eV |
| ▸ | S7 | B1 | 0.362 | 5.341 eV |
| ▸ | S8 | B1 | 0.263 | 5.643 eV |
| ▸ | S9 | A1 | 0.302 | 5.702 eV |
| ▸ | S10 | B1 | 0.137 | 5.720 eV |
| ▸ | S11 | B1 | 0.348 | 5.875 eV |
| ▸ | S12 | A1 | 0.002 | 6.028 eV |
| ▸ | S13 | B1 | 0.070 | 6.206 eV |
| ▸ | S14 | A1 | 0.011 | 6.213 eV |
| ▸ | S15 | A1 | 0.234 | 6.524 eV |
| ▸ | S16 | B1 | 0.022 | 6.633 eV |
| ▸ | S17 | B2 | 0.000 | 6.672 eV |
| ▸ | S18 | A1 | 0.042 | 6.678 eV |
| ▸ | S19 | A1 | 0.960 | 6.737 eV |
| ▸ | S20 | A1 | 0.036 | 6.790 eV |
| ▸ | S21 | B1 | 0.000 | 6.805 eV |
| ▸ | S22 | B1 | 0.008 | 6.828 eV |
| ▸ | S23 | B1 | 0.070 | 6.880 eV |
| ▸ | S24 | A2 | 0.000 | 6.887 eV |
| ▸ | S25 | B2 | 0.000 | 6.896 eV |
| ▸ | S26 | A2 | 0.000 | 6.917 eV |
| ▸ | S27 | B1 | 0.730 | 7.129 eV |
| ▸ | S28 | A1 | 0.000 | 7.139 eV |
| ▸ | S29 | A1 | 0.000 | 7.164 eV |
| ▸ | S30 | A2 | 0.000 | 7.277 eV |
| ▸ | S31 | A2 | 0.000 | 7.285 eV |
| ▸ | S32 | A2 | 0.000 | 7.304 eV |
| ▸ | S33 | B2 | 0.002 | 7.307 eV |
| ▸ | S34 | B1 | 0.007 | 7.365 eV |
| ▸ | S35 | B2 | 0.001 | 7.377 eV |
| ▸ | S36 | A1 | 0.032 | 7.377 eV |
| ▸ | S37 | A2 | 0.000 | 7.399 eV |
| ▸ | S38 | B2 | 0.001 | 7.461 eV |
| ▸ | S39 | B2 | 0.001 | 7.529 eV |
| ▸ | S40 | B1 | 0.001 | 7.568 eV |
| ▸ | S41 | B2 | 0.013 | 7.582 eV |
| ▸ | S42 | A1 | 0.145 | 7.589 eV |
| ▸ | S43 | A2 | 0.000 | 7.630 eV |
| ▸ | S44 | A2 | 0.000 | 7.647 eV |
| ▸ | S45 | A1 | 0.094 | 7.711 eV |
| ▸ | S46 | B2 | 0.000 | 7.714 eV |
| ▸ | S47 | B1 | 0.009 | 7.746 eV |
| ▸ | S48 | A2 | 0.000 | 7.813 eV |
| ▸ | S49 | A2 | 0.000 | 7.918 eV |
| ▸ | S50 | B1 | 0.027 | 7.958 eV |
| ▸ | S51 | B1 | 0.069 | 7.996 eV |
| ▸ | S52 | A1 | 0.000 | 8.005 eV |
| ▸ | S53 | A2 | 0.000 | 8.044 eV |
| ▸ | S54 | B2 | 0.002 | 8.047 eV |
| ▸ | S55 | B2 | 0.002 | 8.064 eV |
| ▸ | S56 | B2 | 0.006 | 8.113 eV |
| ▸ | S57 | A2 | 0.000 | 8.116 eV |
| ▸ | S58 | A1 | 0.055 | 8.172 eV |
| ▸ | S59 | B2 | 0.007 | 8.186 eV |
| ▸ | S60 | A1 | 0.000 | 8.248 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23029.60
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:38:36
Added 2026-09-10 20:25:03
Legacy ID None
System
Full Name Benzo[b]triphenylene
Short Name Benzo(B)Triphenylene
PubChem CID 9164
Formula C22H14
Mass 278.4 u
Point Group C2v
Orientation zx
Aliases
benzo[f]tetraphene
Db(a,c)A
Dibenz[a,c]anthracene
Dibenzanthracene
Dibenzo[a,c]anthracene
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 |
|---|---|---|---|---|---|---|---|
| 1447 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix