TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.387 | 2.610 eV |
| ▸ | S2 | B3u | 0.000 | 3.009 eV |
| ▸ | S3 | B1g | 0.000 | 3.289 eV |
| ▸ | S4 | B1g | 0.000 | 3.382 eV |
| ▸ | S5 | Ag | 0.000 | 3.761 eV |
| ▸ | S6 | Ag | 0.000 | 4.095 eV |
| ▸ | S7 | Ag | 0.000 | 4.148 eV |
| ▸ | S8 | B3u | 2.582 | 4.158 eV |
| ▸ | S9 | B2u | 0.019 | 4.167 eV |
| ▸ | S10 | B1g | 0.000 | 4.243 eV |
| ▸ | S11 | B2u | 0.000 | 4.435 eV |
| ▸ | S12 | B1g | 0.000 | 4.485 eV |
| ▸ | S13 | B1g | 0.000 | 4.606 eV |
| ▸ | S14 | B2u | 0.276 | 4.700 eV |
| ▸ | S15 | Ag | 0.000 | 4.890 eV |
| ▸ | S16 | B3u | 0.317 | 4.946 eV |
| ▸ | S17 | B1g | 0.000 | 5.006 eV |
| ▸ | S18 | B3u | 0.019 | 5.103 eV |
| ▸ | S19 | B1g | 0.000 | 5.105 eV |
| ▸ | S20 | Ag | 0.000 | 5.113 eV |
| ▸ | S21 | B2u | 0.318 | 5.186 eV |
| ▸ | S22 | B3u | 0.190 | 5.239 eV |
| ▸ | S23 | B3u | 0.300 | 5.248 eV |
| ▸ | S24 | Ag | 0.000 | 5.268 eV |
| ▸ | S25 | B1g | 0.000 | 5.268 eV |
| ▸ | S26 | B2u | 0.141 | 5.374 eV |
| ▸ | S27 | Ag | 0.000 | 5.562 eV |
| ▸ | S28 | B1g | 0.000 | 5.603 eV |
| ▸ | S29 | B2u | 0.178 | 5.608 eV |
| ▸ | S30 | Ag | 0.000 | 5.792 eV |
| ▸ | S31 | B3u | 1.734 | 5.811 eV |
| ▸ | S32 | B2g | 0.000 | 5.840 eV |
| ▸ | S33 | B3u | 0.403 | 5.874 eV |
| ▸ | S34 | B2u | 0.183 | 5.936 eV |
| ▸ | S35 | Ag | 0.000 | 5.940 eV |
| ▸ | S36 | Ag | 0.000 | 5.965 eV |
| ▸ | S37 | B1g | 0.000 | 6.005 eV |
| ▸ | S38 | B3g | 0.000 | 6.011 eV |
| ▸ | S39 | B3u | 0.154 | 6.025 eV |
| ▸ | S40 | B1g | 0.000 | 6.084 eV |
| ▸ | S41 | B2u | 0.064 | 6.143 eV |
| ▸ | S42 | B2u | 0.246 | 6.195 eV |
| ▸ | S43 | B2u | 0.074 | 6.235 eV |
| ▸ | S44 | B3u | 0.080 | 6.248 eV |
| ▸ | S45 | B3u | 0.000 | 6.281 eV |
| ▸ | S46 | Au | 0.000 | 6.293 eV |
| ▸ | S47 | B2g | 0.000 | 6.304 eV |
| ▸ | S48 | B2u | 0.362 | 6.354 eV |
| ▸ | S49 | B1g | 0.000 | 6.372 eV |
| ▸ | S50 | B1u | 0.000 | 6.377 eV |
| ▸ | S51 | Ag | 0.000 | 6.390 eV |
| ▸ | S52 | B3u | 0.004 | 6.393 eV |
| ▸ | S53 | B1g | 0.000 | 6.437 eV |
| ▸ | S54 | Ag | 0.000 | 6.442 eV |
| ▸ | S55 | B3g | 0.000 | 6.479 eV |
| ▸ | S56 | B2u | 0.195 | 6.488 eV |
| ▸ | S57 | B3u | 3.104 | 6.516 eV |
| ▸ | S58 | Ag | 0.000 | 6.572 eV |
| ▸ | S59 | B3u | 0.122 | 6.605 eV |
| ▸ | S60 | B1u | 0.000 | 6.641 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41728.94
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 17:15:27
Added 2026-09-15 11:26:22
Legacy ID None
System
Full Name Phenanthro[3,4,5,6-bcdef]ovalene
Short Name circumanthracene
PubChem CID 12303271
Formula C40H16
Mass 496.6 u
Point Group D2h
Orientation xy
Aliases tridecacyclo[22.14.2.0^{3,36}.0^{5,34}.0^{8,33}.0^{11,32}.0^{14,31}.0^{16,29}.0^{18,27}.0^{21,26}.0^{25,38}.0^{28,37}.0^{30,35}]tetraconta-1,3(36),4,6,8(33),9,11(32),12,14,16(29),17,19,21(26),22,24,27,30,34,37,39-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 |
|---|---|---|---|---|---|---|---|
| 2357 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix