TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.465 | 3.043 eV |
| ▸ | S2 | B3u | 0.053 | 3.147 eV |
| ▸ | S3 | B1g | 0.000 | 3.754 eV |
| ▸ | S4 | B1g | 0.000 | 4.085 eV |
| ▸ | S5 | Ag | 0.000 | 4.249 eV |
| ▸ | S6 | Ag | 0.000 | 4.347 eV |
| ▸ | S7 | B3u | 1.684 | 4.400 eV |
| ▸ | S8 | B2u | 0.319 | 4.535 eV |
| ▸ | S9 | Ag | 0.000 | 4.538 eV |
| ▸ | S10 | B1g | 0.000 | 4.571 eV |
| ▸ | S11 | B2u | 0.164 | 4.776 eV |
| ▸ | S12 | B2u | 0.308 | 4.870 eV |
| ▸ | S13 | B1g | 0.000 | 5.020 eV |
| ▸ | S14 | Ag | 0.000 | 5.098 eV |
| ▸ | S15 | B1g | 0.000 | 5.117 eV |
| ▸ | S16 | B3u | 0.106 | 5.162 eV |
| ▸ | S17 | Ag | 0.000 | 5.385 eV |
| ▸ | S18 | B3u | 0.232 | 5.412 eV |
| ▸ | S19 | B1g | 0.000 | 5.440 eV |
| ▸ | S20 | Ag | 0.000 | 5.446 eV |
| ▸ | S21 | B2u | 0.182 | 5.670 eV |
| ▸ | S22 | B3u | 0.025 | 5.700 eV |
| ▸ | S23 | B1g | 0.000 | 5.770 eV |
| ▸ | S24 | B3u | 0.146 | 5.851 eV |
| ▸ | S25 | B2u | 0.079 | 5.878 eV |
| ▸ | S26 | Ag | 0.000 | 5.901 eV |
| ▸ | S27 | Au | 0.000 | 5.944 eV |
| ▸ | S28 | B1u | 0.001 | 6.056 eV |
| ▸ | S29 | B1g | 0.000 | 6.127 eV |
| ▸ | S30 | Ag | 0.000 | 6.130 eV |
| ▸ | S31 | B3u | 0.121 | 6.131 eV |
| ▸ | S32 | Ag | 0.000 | 6.208 eV |
| ▸ | S33 | B2u | 0.010 | 6.278 eV |
| ▸ | S34 | B2g | 0.000 | 6.288 eV |
| ▸ | S35 | B2u | 0.627 | 6.301 eV |
| ▸ | S36 | B1g | 0.000 | 6.311 eV |
| ▸ | S37 | B3u | 0.025 | 6.332 eV |
| ▸ | S38 | B3u | 1.817 | 6.411 eV |
| ▸ | S39 | B2u | 0.009 | 6.483 eV |
| ▸ | S40 | Au | 0.000 | 6.499 eV |
| ▸ | S41 | Ag | 0.000 | 6.501 eV |
| ▸ | S42 | B1g | 0.000 | 6.532 eV |
| ▸ | S43 | B2g | 0.000 | 6.561 eV |
| ▸ | S44 | Au | 0.000 | 6.575 eV |
| ▸ | S45 | Ag | 0.000 | 6.678 eV |
| ▸ | S46 | B2u | 1.172 | 6.741 eV |
| ▸ | S47 | B3u | 0.300 | 6.750 eV |
| ▸ | S48 | B2g | 0.000 | 6.760 eV |
| ▸ | S49 | B2u | 0.758 | 6.798 eV |
| ▸ | S50 | B3u | 0.363 | 6.805 eV |
| ▸ | S51 | B3u | 1.324 | 6.879 eV |
| ▸ | S52 | B3u | 0.000 | 6.938 eV |
| ▸ | S53 | Ag | 0.000 | 6.962 eV |
| ▸ | S54 | B1u | 0.000 | 7.017 eV |
| ▸ | S55 | B1g | 0.000 | 7.025 eV |
| ▸ | S56 | Au | 0.000 | 7.048 eV |
| ▸ | S57 | B3g | 0.000 | 7.053 eV |
| ▸ | S58 | B2u | 0.047 | 7.075 eV |
| ▸ | S59 | B3u | 0.041 | 7.101 eV |
| ▸ | S60 | B2u | 0.230 | 7.146 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -38420.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:12:20
Added 2026-09-14 07:05:42
Legacy ID None
System
Full Name Ovalene-7,14-dicarbonitrile
Short Name 7,14-dicyano-ovalene
PubChem CID 129827496
Formula C34H12N2
Mass 448.5 u
Point Group D2h
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1807 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix