TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.000 | 3.060 eV |
| ▸ | S2 | B2 | 0.362 | 3.159 eV |
| ▸ | S3 | B2 | 0.006 | 3.924 eV |
| ▸ | S4 | A1 | 0.129 | 4.043 eV |
| ▸ | S5 | B2 | 0.042 | 4.054 eV |
| ▸ | S6 | A1 | 0.805 | 4.105 eV |
| ▸ | S7 | A1 | 0.081 | 4.266 eV |
| ▸ | S8 | B2 | 1.745 | 4.289 eV |
| ▸ | S9 | A1 | 0.033 | 4.400 eV |
| ▸ | S10 | B2 | 0.077 | 4.421 eV |
| ▸ | S11 | A1 | 0.009 | 4.463 eV |
| ▸ | S12 | B2 | 0.090 | 4.527 eV |
| ▸ | S13 | A1 | 0.014 | 4.753 eV |
| ▸ | S14 | B2 | 0.052 | 4.819 eV |
| ▸ | S15 | A1 | 0.003 | 4.923 eV |
| ▸ | S16 | B2 | 0.024 | 4.973 eV |
| ▸ | S17 | B2 | 0.063 | 5.117 eV |
| ▸ | S18 | A1 | 0.006 | 5.143 eV |
| ▸ | S19 | B2 | 0.062 | 5.195 eV |
| ▸ | S20 | A1 | 0.030 | 5.205 eV |
| ▸ | S21 | A1 | 0.095 | 5.317 eV |
| ▸ | S22 | B2 | 0.035 | 5.368 eV |
| ▸ | S23 | B2 | 0.001 | 5.430 eV |
| ▸ | S24 | A1 | 0.072 | 5.477 eV |
| ▸ | S25 | B2 | 0.033 | 5.522 eV |
| ▸ | S26 | B2 | 0.205 | 5.568 eV |
| ▸ | S27 | A1 | 0.007 | 5.570 eV |
| ▸ | S28 | B2 | 0.017 | 5.660 eV |
| ▸ | S29 | A1 | 0.015 | 5.686 eV |
| ▸ | S30 | B2 | 0.016 | 5.774 eV |
| ▸ | S31 | A1 | 0.039 | 5.794 eV |
| ▸ | S32 | A1 | 0.006 | 5.831 eV |
| ▸ | S33 | B2 | 0.000 | 5.885 eV |
| ▸ | S34 | B2 | 0.014 | 5.911 eV |
| ▸ | S35 | B2 | 0.042 | 5.966 eV |
| ▸ | S36 | B2 | 0.043 | 6.022 eV |
| ▸ | S37 | A1 | 0.143 | 6.083 eV |
| ▸ | S38 | A1 | 0.038 | 6.115 eV |
| ▸ | S39 | B2 | 0.019 | 6.172 eV |
| ▸ | S40 | A1 | 0.307 | 6.214 eV |
| ▸ | S41 | B1 | 0.000 | 6.238 eV |
| ▸ | S42 | A1 | 0.046 | 6.298 eV |
| ▸ | S43 | A1 | 0.072 | 6.313 eV |
| ▸ | S44 | A2 | 0.000 | 6.348 eV |
| ▸ | S45 | A1 | 0.008 | 6.374 eV |
| ▸ | S46 | B2 | 2.094 | 6.405 eV |
| ▸ | S47 | B2 | 0.004 | 6.420 eV |
| ▸ | S48 | A1 | 0.222 | 6.487 eV |
| ▸ | S49 | B2 | 2.319 | 6.502 eV |
| ▸ | S50 | A1 | 0.306 | 6.541 eV |
| ▸ | S51 | B2 | 0.009 | 6.570 eV |
| ▸ | S52 | B1 | 0.000 | 6.572 eV |
| ▸ | S53 | A1 | 0.104 | 6.608 eV |
| ▸ | S54 | B2 | 0.004 | 6.618 eV |
| ▸ | S55 | A2 | 0.000 | 6.663 eV |
| ▸ | S56 | A1 | 0.202 | 6.691 eV |
| ▸ | S57 | B2 | 0.034 | 6.723 eV |
| ▸ | S58 | B1 | 0.001 | 6.730 eV |
| ▸ | S59 | A1 | 0.671 | 6.770 eV |
| ▸ | S60 | B1 | 0.000 | 6.773 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41729.22
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 17:01:43
Added 2026-09-15 11:37:54
Legacy ID None
System
Full Name Phenanthro[3,4,5,6-efghi]ovalene
Short Name phenanthro[3,4,5,6-efghi]ovalene
PubChem CID 86111081
Formula C40H16
Mass 496.6 u
Point Group C2v
Orientation yz
Aliases tridecacyclo[18.18.2.0^{2,35}.0^{3,8}.0^{4,40}.0^{5,18}.0^{6,15}.0^{7,12}.0^{9,34}.0^{23,39}.0^{25,38}.0^{28,37}.0^{31,36}]tetraconta-1(38),2(35),3(8),4,6(15),7(12),9(34),10,13,16,18,20(40),21,23(39),24,26,28(37),29,31(36),32-icosaene
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 |
|---|---|---|---|---|---|---|---|
| 2370 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix