TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.009 | 3.282 eV |
| ▸ | S2 | B2 | 0.019 | 3.320 eV |
| ▸ | S3 | A1 | 0.099 | 3.514 eV |
| ▸ | S4 | B2 | 2.504 | 3.890 eV |
| ▸ | S5 | B2 | 0.021 | 4.018 eV |
| ▸ | S6 | A1 | 0.000 | 4.632 eV |
| ▸ | S7 | B2 | 0.235 | 4.699 eV |
| ▸ | S8 | A1 | 0.000 | 4.707 eV |
| ▸ | S9 | A1 | 0.002 | 4.858 eV |
| ▸ | S10 | B2 | 0.113 | 4.897 eV |
| ▸ | S11 | B2 | 2.615 | 5.113 eV |
| ▸ | S12 | A1 | 0.007 | 5.188 eV |
| ▸ | S13 | B2 | 0.161 | 5.497 eV |
| ▸ | S14 | A1 | 0.296 | 5.528 eV |
| ▸ | S15 | B2 | 0.002 | 5.530 eV |
| ▸ | S16 | A1 | 0.032 | 5.585 eV |
| ▸ | S17 | B2 | 0.010 | 5.703 eV |
| ▸ | S18 | A1 | 0.061 | 5.735 eV |
| ▸ | S19 | A1 | 0.811 | 5.806 eV |
| ▸ | S20 | B2 | 0.003 | 5.884 eV |
| ▸ | S21 | B2 | 0.043 | 6.009 eV |
| ▸ | S22 | B2 | 0.197 | 6.182 eV |
| ▸ | S23 | A1 | 0.633 | 6.209 eV |
| ▸ | S24 | A1 | 0.050 | 6.308 eV |
| ▸ | S25 | A2 | 0.000 | 6.328 eV |
| ▸ | S26 | A2 | 0.000 | 6.364 eV |
| ▸ | S27 | B1 | 0.000 | 6.378 eV |
| ▸ | S28 | A1 | 0.008 | 6.395 eV |
| ▸ | S29 | B2 | 0.013 | 6.415 eV |
| ▸ | S30 | B1 | 0.000 | 6.435 eV |
| ▸ | S31 | B2 | 0.002 | 6.494 eV |
| ▸ | S32 | A1 | 0.009 | 6.532 eV |
| ▸ | S33 | B2 | 0.001 | 6.600 eV |
| ▸ | S34 | B1 | 0.000 | 6.641 eV |
| ▸ | S35 | A2 | 0.000 | 6.659 eV |
| ▸ | S36 | A2 | 0.000 | 6.674 eV |
| ▸ | S37 | A1 | 0.004 | 6.689 eV |
| ▸ | S38 | B1 | 0.000 | 6.695 eV |
| ▸ | S39 | B2 | 0.007 | 6.773 eV |
| ▸ | S40 | A1 | 0.094 | 6.780 eV |
| ▸ | S41 | A1 | 0.000 | 6.797 eV |
| ▸ | S42 | B1 | 0.000 | 6.806 eV |
| ▸ | S43 | B1 | 0.000 | 6.836 eV |
| ▸ | S44 | A2 | 0.000 | 6.842 eV |
| ▸ | S45 | A2 | 0.000 | 6.864 eV |
| ▸ | S46 | B2 | 0.011 | 6.903 eV |
| ▸ | S47 | B2 | 0.012 | 6.928 eV |
| ▸ | S48 | A1 | 0.005 | 7.020 eV |
| ▸ | S49 | B1 | 0.000 | 7.022 eV |
| ▸ | S50 | B2 | 0.013 | 7.113 eV |
| ▸ | S51 | A1 | 0.012 | 7.124 eV |
| ▸ | S52 | A2 | 0.000 | 7.154 eV |
| ▸ | S53 | B2 | 0.054 | 7.250 eV |
| ▸ | S54 | B1 | 0.000 | 7.253 eV |
| ▸ | S55 | A1 | 0.176 | 7.281 eV |
| ▸ | S56 | B2 | 0.169 | 7.294 eV |
| ▸ | S57 | A1 | 0.152 | 7.314 eV |
| ▸ | S58 | A2 | 0.000 | 7.344 eV |
| ▸ | S59 | B1 | 0.000 | 7.364 eV |
| ▸ | S60 | A1 | 0.019 | 7.448 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31389.61
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:46:39
Added 2026-09-14 09:04:04
Legacy ID None
System
Full Name Heptaphene
Short Name heptaphene
PubChem CID 123041
Formula C30H18
Mass 378.5 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 2051 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix