TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 0.542 | 2.953 eV |
| ▸ | S2 | B2u | 0.000 | 2.956 eV |
| ▸ | S3 | B1g | 0.000 | 3.522 eV |
| ▸ | S4 | B1g | 0.000 | 3.714 eV |
| ▸ | S5 | Ag | 0.000 | 3.878 eV |
| ▸ | S6 | B2u | 1.154 | 3.981 eV |
| ▸ | S7 | Ag | 0.000 | 4.200 eV |
| ▸ | S8 | B3u | 0.230 | 4.220 eV |
| ▸ | S9 | Ag | 0.000 | 4.298 eV |
| ▸ | S10 | B1g | 0.000 | 4.374 eV |
| ▸ | S11 | B2u | 0.060 | 4.396 eV |
| ▸ | S12 | B3u | 1.149 | 4.403 eV |
| ▸ | S13 | B1g | 0.000 | 4.559 eV |
| ▸ | S14 | Ag | 0.000 | 4.733 eV |
| ▸ | S15 | B3u | 0.314 | 4.768 eV |
| ▸ | S16 | B2u | 0.059 | 4.797 eV |
| ▸ | S17 | Ag | 0.000 | 4.940 eV |
| ▸ | S18 | B1g | 0.000 | 5.015 eV |
| ▸ | S19 | Ag | 0.000 | 5.018 eV |
| ▸ | S20 | B3u | 0.208 | 5.051 eV |
| ▸ | S21 | B2u | 0.011 | 5.095 eV |
| ▸ | S22 | B1g | 0.000 | 5.172 eV |
| ▸ | S23 | B2u | 0.000 | 5.211 eV |
| ▸ | S24 | B3u | 0.507 | 5.351 eV |
| ▸ | S25 | B1g | 0.000 | 5.366 eV |
| ▸ | S26 | B3u | 0.079 | 5.394 eV |
| ▸ | S27 | B2u | 0.018 | 5.432 eV |
| ▸ | S28 | B3u | 0.061 | 5.489 eV |
| ▸ | S29 | Ag | 0.000 | 5.529 eV |
| ▸ | S30 | B1g | 0.000 | 5.567 eV |
| ▸ | S31 | B2u | 0.072 | 5.664 eV |
| ▸ | S32 | B1g | 0.000 | 5.680 eV |
| ▸ | S33 | B1g | 0.000 | 5.750 eV |
| ▸ | S34 | B3u | 0.004 | 5.849 eV |
| ▸ | S35 | B2u | 0.344 | 5.863 eV |
| ▸ | S36 | Ag | 0.000 | 5.869 eV |
| ▸ | S37 | Ag | 0.000 | 5.916 eV |
| ▸ | S38 | B2u | 0.155 | 5.920 eV |
| ▸ | S39 | B3u | 0.129 | 5.921 eV |
| ▸ | S40 | B3u | 1.394 | 6.053 eV |
| ▸ | S41 | Ag | 0.000 | 6.059 eV |
| ▸ | S42 | B2u | 0.039 | 6.085 eV |
| ▸ | S43 | B3g | 0.000 | 6.087 eV |
| ▸ | S44 | B1g | 0.000 | 6.097 eV |
| ▸ | S45 | B3u | 0.000 | 6.162 eV |
| ▸ | S46 | B2g | 0.000 | 6.205 eV |
| ▸ | S47 | B1g | 0.000 | 6.237 eV |
| ▸ | S48 | Ag | 0.000 | 6.270 eV |
| ▸ | S49 | B3u | 0.034 | 6.342 eV |
| ▸ | S50 | Ag | 0.000 | 6.421 eV |
| ▸ | S51 | B2u | 1.356 | 6.436 eV |
| ▸ | S52 | B1g | 0.000 | 6.487 eV |
| ▸ | S53 | B1u | 0.000 | 6.492 eV |
| ▸ | S54 | B2u | 0.004 | 6.498 eV |
| ▸ | S55 | B2u | 0.007 | 6.532 eV |
| ▸ | S56 | B3g | 0.000 | 6.536 eV |
| ▸ | S57 | B3u | 2.482 | 6.544 eV |
| ▸ | S58 | B1g | 0.000 | 6.574 eV |
| ▸ | S59 | B3u | 0.016 | 6.600 eV |
| ▸ | S60 | Ag | 0.000 | 6.606 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43803.25
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 19:31:35
Added 2026-09-15 11:27:12
Legacy ID None
System
Full Name Dinaphtho[2,1,8,7-hijk:2',1',8',7'-stuv]ovalene
Short Name circumpyrene
PubChem CID 21083032
Formula C42H16
Mass 520.6 u
Point Group D2h
Orientation xy
Aliases
Pentapheno[2,1,14,13,12,11-defghijkl]pyreno[2,1,10,9,8,7-pqrstuv]pentaphene
tetradecacyclo[23.15.1.1^{4,36}.0^{6,35}.0^{9,34}.0^{12,33}.0^{14,31}.0^{17,30}.0^{19,28}.0^{22,27}.0^{26,39}.0^{29,38}.0^{32,37}.0^{40,42}]dotetraconta-1(40),2,4(42),5,7,9(34),10,12,14(31),15,17(30),18,20,22(27),23,25(41),26(39),28,32,35,37-henicosaene
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 |
|---|---|---|---|---|---|---|---|
| 2358 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix