TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.074 | 3.810 eV |
| ▸ | S2 | — | 0.000 | 3.923 eV |
| ▸ | S3 | — | 0.019 | 4.271 eV |
| ▸ | S4 | — | 0.496 | 4.504 eV |
| ▸ | S5 | — | 0.399 | 4.720 eV |
| ▸ | S6 | — | 0.549 | 4.786 eV |
| ▸ | S7 | — | 0.302 | 5.043 eV |
| ▸ | S8 | — | 0.019 | 5.052 eV |
| ▸ | S9 | — | 0.759 | 5.291 eV |
| ▸ | S10 | — | 0.125 | 5.560 eV |
| ▸ | S11 | — | 0.028 | 5.597 eV |
| ▸ | S12 | — | 0.378 | 5.622 eV |
| ▸ | S13 | — | 0.480 | 5.746 eV |
| ▸ | S14 | — | 0.042 | 5.753 eV |
| ▸ | S15 | — | 0.092 | 5.859 eV |
| ▸ | S16 | — | 0.007 | 5.946 eV |
| ▸ | S17 | — | 0.030 | 6.070 eV |
| ▸ | S18 | — | 0.021 | 6.201 eV |
| ▸ | S19 | — | 0.184 | 6.270 eV |
| ▸ | S20 | — | 0.221 | 6.365 eV |
| ▸ | S21 | — | 0.106 | 6.474 eV |
| ▸ | S22 | — | 0.076 | 6.500 eV |
| ▸ | S23 | — | 0.183 | 6.541 eV |
| ▸ | S24 | — | 0.039 | 6.592 eV |
| ▸ | S25 | — | 0.403 | 6.653 eV |
| ▸ | S26 | — | 0.301 | 6.696 eV |
| ▸ | S27 | — | 0.171 | 6.735 eV |
| ▸ | S28 | — | 0.243 | 6.753 eV |
| ▸ | S29 | — | 0.104 | 6.790 eV |
| ▸ | S30 | — | 0.263 | 6.810 eV |
| ▸ | S31 | — | 0.095 | 6.842 eV |
| ▸ | S32 | — | 0.042 | 6.870 eV |
| ▸ | S33 | — | 0.006 | 6.905 eV |
| ▸ | S34 | — | 0.020 | 6.935 eV |
| ▸ | S35 | — | 0.009 | 6.999 eV |
| ▸ | S36 | — | 0.011 | 7.032 eV |
| ▸ | S37 | — | 0.002 | 7.069 eV |
| ▸ | S38 | — | 0.031 | 7.154 eV |
| ▸ | S39 | — | 0.005 | 7.171 eV |
| ▸ | S40 | — | 0.146 | 7.217 eV |
| ▸ | S41 | — | 0.016 | 7.265 eV |
| ▸ | S42 | — | 0.055 | 7.289 eV |
| ▸ | S43 | — | 0.033 | 7.321 eV |
| ▸ | S44 | — | 0.059 | 7.325 eV |
| ▸ | S45 | — | 0.016 | 7.361 eV |
| ▸ | S46 | — | 0.079 | 7.401 eV |
| ▸ | S47 | — | 0.005 | 7.410 eV |
| ▸ | S48 | — | 0.096 | 7.475 eV |
| ▸ | S49 | — | 0.008 | 7.485 eV |
| ▸ | S50 | — | 0.026 | 7.499 eV |
| ▸ | S51 | — | 0.011 | 7.532 eV |
| ▸ | S52 | — | 0.015 | 7.577 eV |
| ▸ | S53 | — | 0.008 | 7.596 eV |
| ▸ | S54 | — | 0.033 | 7.608 eV |
| ▸ | S55 | — | 0.007 | 7.620 eV |
| ▸ | S56 | — | 0.013 | 7.654 eV |
| ▸ | S57 | — | 0.009 | 7.682 eV |
| ▸ | S58 | — | 0.010 | 7.694 eV |
| ▸ | S59 | — | 0.006 | 7.701 eV |
| ▸ | S60 | — | 0.004 | 7.737 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:31:49
Added 2026-09-10 21:33:28
Legacy ID None
System
Full Name Naphtho[2,3-g]chrysene
Short Name naphtho[2,3-g]chrysene
PubChem CID 136020
Formula C26H16
Mass 328.4 u
Point Group C1
Orientation xy
Aliases
dibenzo[a,f]tetraphene
hexacyclo[16.8.0.0^{2,11}.0^{3,8}.0^{12,17}.0^{20,25}]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene
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 |
|---|---|---|---|---|---|---|---|
| 1719 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix