TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.008 | 3.314 eV |
| ▸ | S2 | A1 | 0.004 | 3.413 eV |
| ▸ | S3 | A1 | 0.036 | 3.542 eV |
| ▸ | S4 | B2 | 0.186 | 3.870 eV |
| ▸ | S5 | B2 | 1.598 | 3.966 eV |
| ▸ | S6 | A1 | 0.008 | 4.295 eV |
| ▸ | S7 | B2 | 1.765 | 4.621 eV |
| ▸ | S8 | A1 | 0.000 | 4.674 eV |
| ▸ | S9 | B2 | 0.311 | 4.759 eV |
| ▸ | S10 | A1 | 0.100 | 4.853 eV |
| ▸ | S11 | B2 | 0.085 | 4.945 eV |
| ▸ | S12 | A1 | 1.105 | 4.964 eV |
| ▸ | S13 | A1 | 0.316 | 5.001 eV |
| ▸ | S14 | B2 | 0.038 | 5.094 eV |
| ▸ | S15 | A1 | 0.053 | 5.331 eV |
| ▸ | S16 | B2 | 0.283 | 5.364 eV |
| ▸ | S17 | B2 | 0.561 | 5.607 eV |
| ▸ | S18 | A1 | 0.668 | 5.643 eV |
| ▸ | S19 | A1 | 0.040 | 5.680 eV |
| ▸ | S20 | B2 | 0.022 | 5.686 eV |
| ▸ | S21 | A1 | 0.025 | 5.792 eV |
| ▸ | S22 | B2 | 0.005 | 5.823 eV |
| ▸ | S23 | B2 | 0.127 | 5.888 eV |
| ▸ | S24 | B2 | 0.079 | 6.015 eV |
| ▸ | S25 | A1 | 0.003 | 6.055 eV |
| ▸ | S26 | A1 | 0.376 | 6.099 eV |
| ▸ | S27 | B2 | 0.618 | 6.139 eV |
| ▸ | S28 | A1 | 0.169 | 6.151 eV |
| ▸ | S29 | B2 | 0.066 | 6.203 eV |
| ▸ | S30 | A2 | 0.000 | 6.286 eV |
| ▸ | S31 | A1 | 0.006 | 6.320 eV |
| ▸ | S32 | A2 | 0.000 | 6.322 eV |
| ▸ | S33 | B1 | 0.000 | 6.356 eV |
| ▸ | S34 | B2 | 0.017 | 6.373 eV |
| ▸ | S35 | A1 | 0.053 | 6.427 eV |
| ▸ | S36 | A1 | 0.043 | 6.455 eV |
| ▸ | S37 | B1 | 0.000 | 6.488 eV |
| ▸ | S38 | B2 | 0.049 | 6.501 eV |
| ▸ | S39 | B2 | 0.005 | 6.569 eV |
| ▸ | S40 | A2 | 0.000 | 6.597 eV |
| ▸ | S41 | B1 | 0.000 | 6.617 eV |
| ▸ | S42 | A1 | 0.053 | 6.620 eV |
| ▸ | S43 | B2 | 0.006 | 6.622 eV |
| ▸ | S44 | A2 | 0.000 | 6.647 eV |
| ▸ | S45 | A1 | 0.023 | 6.669 eV |
| ▸ | S46 | B1 | 0.000 | 6.696 eV |
| ▸ | S47 | B2 | 0.008 | 6.714 eV |
| ▸ | S48 | A1 | 0.018 | 6.735 eV |
| ▸ | S49 | B2 | 0.006 | 6.775 eV |
| ▸ | S50 | A2 | 0.000 | 6.827 eV |
| ▸ | S51 | A2 | 0.000 | 6.830 eV |
| ▸ | S52 | B1 | 0.000 | 6.865 eV |
| ▸ | S53 | A1 | 0.005 | 6.899 eV |
| ▸ | S54 | B2 | 0.003 | 6.936 eV |
| ▸ | S55 | B1 | 0.000 | 6.938 eV |
| ▸ | S56 | A1 | 0.051 | 7.043 eV |
| ▸ | S57 | B2 | 0.003 | 7.071 eV |
| ▸ | S58 | A1 | 0.219 | 7.078 eV |
| ▸ | S59 | B1 | 0.000 | 7.127 eV |
| ▸ | S60 | A1 | 0.010 | 7.165 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35569.82
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:00:57
Added 2026-09-14 08:40:23
Legacy ID None
System
Full Name Benz[j]heptaphene
Short Name benz[j]heptaphene
PubChem CID 136035
Formula C34H20
Mass 428.5 u
Point Group C2v
Orientation yz
Aliases
Benz(j)heptaphene
benzo[j]heptaphene
octacyclo[20.12.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{16,21}.0^{24,33}.0^{26,31}]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2000 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix