TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.001 | 3.235 eV |
| ▸ | S2 | B3u | 0.067 | 3.444 eV |
| ▸ | S3 | B1g | 0.000 | 4.056 eV |
| ▸ | S4 | Ag | 0.000 | 4.256 eV |
| ▸ | S5 | B3u | 2.339 | 4.276 eV |
| ▸ | S6 | B2u | 0.713 | 4.313 eV |
| ▸ | S7 | B1g | 0.000 | 4.389 eV |
| ▸ | S8 | Ag | 0.000 | 4.433 eV |
| ▸ | S9 | B2u | 0.283 | 4.452 eV |
| ▸ | S10 | Ag | 0.000 | 4.661 eV |
| ▸ | S11 | B3u | 0.092 | 4.670 eV |
| ▸ | S12 | B2u | 0.021 | 4.874 eV |
| ▸ | S13 | B1g | 0.000 | 4.894 eV |
| ▸ | S14 | B1g | 0.000 | 4.931 eV |
| ▸ | S15 | B1g | 0.000 | 5.129 eV |
| ▸ | S16 | Ag | 0.000 | 5.153 eV |
| ▸ | S17 | B3u | 0.083 | 5.175 eV |
| ▸ | S18 | B2u | 0.007 | 5.231 eV |
| ▸ | S19 | Ag | 0.000 | 5.324 eV |
| ▸ | S20 | B1g | 0.000 | 5.350 eV |
| ▸ | S21 | B3u | 0.013 | 5.416 eV |
| ▸ | S22 | Ag | 0.000 | 5.425 eV |
| ▸ | S23 | B1g | 0.000 | 5.557 eV |
| ▸ | S24 | B3u | 0.000 | 5.597 eV |
| ▸ | S25 | B2u | 0.220 | 5.700 eV |
| ▸ | S26 | B3u | 0.049 | 5.757 eV |
| ▸ | S27 | B1g | 0.000 | 5.761 eV |
| ▸ | S28 | Ag | 0.000 | 5.898 eV |
| ▸ | S29 | B3u | 0.048 | 5.901 eV |
| ▸ | S30 | B2u | 0.001 | 5.918 eV |
| ▸ | S31 | B1g | 0.000 | 5.933 eV |
| ▸ | S32 | B1g | 0.000 | 5.945 eV |
| ▸ | S33 | B2u | 0.061 | 6.126 eV |
| ▸ | S34 | B1g | 0.000 | 6.186 eV |
| ▸ | S35 | Ag | 0.000 | 6.198 eV |
| ▸ | S36 | B2u | 0.001 | 6.221 eV |
| ▸ | S37 | Ag | 0.000 | 6.275 eV |
| ▸ | S38 | B3u | 1.772 | 6.338 eV |
| ▸ | S39 | B3u | 0.272 | 6.382 eV |
| ▸ | S40 | Ag | 0.000 | 6.397 eV |
| ▸ | S41 | B2u | 0.252 | 6.435 eV |
| ▸ | S42 | B3g | 0.000 | 6.458 eV |
| ▸ | S43 | B3u | 0.257 | 6.460 eV |
| ▸ | S44 | B3u | 0.212 | 6.534 eV |
| ▸ | S45 | B2g | 0.000 | 6.556 eV |
| ▸ | S46 | B2u | 0.025 | 6.557 eV |
| ▸ | S47 | Ag | 0.000 | 6.616 eV |
| ▸ | S48 | B2g | 0.000 | 6.625 eV |
| ▸ | S49 | B2u | 1.496 | 6.638 eV |
| ▸ | S50 | Ag | 0.000 | 6.659 eV |
| ▸ | S51 | B3u | 0.806 | 6.686 eV |
| ▸ | S52 | B1g | 0.000 | 6.722 eV |
| ▸ | S53 | B3g | 0.000 | 6.743 eV |
| ▸ | S54 | B2u | 0.055 | 6.777 eV |
| ▸ | S55 | B1g | 0.000 | 6.811 eV |
| ▸ | S56 | B3u | 1.565 | 6.832 eV |
| ▸ | S57 | B1u | 0.002 | 6.832 eV |
| ▸ | S58 | B3g | 0.000 | 6.898 eV |
| ▸ | S59 | B2u | 0.033 | 6.953 eV |
| ▸ | S60 | Ag | 0.000 | 6.974 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39655.14
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:12:48
Added 2026-09-14 08:47:55
Legacy ID None
System
Full Name Naphth[2',1',8',7':4,10,5]anthra[1,9,8-abcd]coronene
Short Name circumbiphenyl
PubChem CID 142517
Formula C38H16
Mass 472.5 u
Point Group D2h
Orientation xy
Aliases
CIRCOBIPHENYL
dodecacyclo[20.16.0.0^{2,35}.0^{3,8}.0^{4,21}.0^{5,18}.0^{6,15}.0^{7,12}.0^{9,34}.0^{25,38}.0^{28,37}.0^{31,36}]octatriaconta-1(22),2(35),3(8),4(21),5(18),6(15),7(12),9(34),10,13,16,19,23,25(38),26,28(37),29,31(36),32-nonadecaene
Naphtho[2',1',8',7':4,10,5]anthra[1,9,8-abcd]coronene
naphtho[7',8',1',2':5,10,4]anthra[1,9,8-abcd]coronene
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 |
|---|---|---|---|---|---|---|---|
| 2015 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix