TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 1.211 | 2.723 eV |
| ▸ | S2 | B2u | 0.001 | 3.716 eV |
| ▸ | S3 | B1g | 0.000 | 3.868 eV |
| ▸ | S4 | Ag | 0.000 | 4.044 eV |
| ▸ | S5 | B1g | 0.000 | 4.110 eV |
| ▸ | S6 | Ag | 0.000 | 4.143 eV |
| ▸ | S7 | B2u | 0.008 | 4.320 eV |
| ▸ | S8 | B1g | 0.000 | 4.337 eV |
| ▸ | S9 | B2u | 0.001 | 4.514 eV |
| ▸ | S10 | B3u | 0.024 | 5.108 eV |
| ▸ | S11 | B1g | 0.000 | 5.123 eV |
| ▸ | S12 | B3u | 0.004 | 5.232 eV |
| ▸ | S13 | B2u | 0.156 | 5.309 eV |
| ▸ | S14 | B2u | 0.268 | 5.517 eV |
| ▸ | S15 | Ag | 0.000 | 5.639 eV |
| ▸ | S16 | B1g | 0.000 | 5.714 eV |
| ▸ | S17 | B2u | 0.236 | 5.776 eV |
| ▸ | S18 | B3u | 0.002 | 5.823 eV |
| ▸ | S19 | B2u | 0.001 | 5.910 eV |
| ▸ | S20 | B2g | 0.000 | 5.989 eV |
| ▸ | S21 | B3u | 0.045 | 6.034 eV |
| ▸ | S22 | B3g | 0.000 | 6.040 eV |
| ▸ | S23 | B2u | 0.005 | 6.091 eV |
| ▸ | S24 | B3u | 0.499 | 6.117 eV |
| ▸ | S25 | B1g | 0.000 | 6.124 eV |
| ▸ | S26 | Ag | 0.000 | 6.136 eV |
| ▸ | S27 | Au | 0.000 | 6.153 eV |
| ▸ | S28 | B1g | 0.000 | 6.307 eV |
| ▸ | S29 | B2g | 0.000 | 6.353 eV |
| ▸ | S30 | Ag | 0.000 | 6.355 eV |
| ▸ | S31 | B2u | 0.032 | 6.397 eV |
| ▸ | S32 | B3u | 3.004 | 6.398 eV |
| ▸ | S33 | B3g | 0.000 | 6.417 eV |
| ▸ | S34 | Ag | 0.000 | 6.515 eV |
| ▸ | S35 | B1u | 0.000 | 6.577 eV |
| ▸ | S36 | B1g | 0.000 | 6.592 eV |
| ▸ | S37 | Au | 0.000 | 6.632 eV |
| ▸ | S38 | Ag | 0.000 | 6.666 eV |
| ▸ | S39 | B3u | 0.001 | 6.705 eV |
| ▸ | S40 | B1u | 0.000 | 6.719 eV |
| ▸ | S41 | Au | 0.000 | 6.749 eV |
| ▸ | S42 | B2u | 1.345 | 6.815 eV |
| ▸ | S43 | Ag | 0.000 | 6.866 eV |
| ▸ | S44 | B3u | 0.120 | 6.901 eV |
| ▸ | S45 | B1g | 0.000 | 6.930 eV |
| ▸ | S46 | Ag | 0.000 | 7.020 eV |
| ▸ | S47 | B2u | 0.302 | 7.020 eV |
| ▸ | S48 | B3g | 0.000 | 7.055 eV |
| ▸ | S49 | B1g | 0.000 | 7.082 eV |
| ▸ | S50 | B3u | 0.141 | 7.133 eV |
| ▸ | S51 | B2g | 0.000 | 7.138 eV |
| ▸ | S52 | Au | 0.000 | 7.165 eV |
| ▸ | S53 | Ag | 0.000 | 7.187 eV |
| ▸ | S54 | B2g | 0.000 | 7.193 eV |
| ▸ | S55 | Ag | 0.000 | 7.217 eV |
| ▸ | S56 | Ag | 0.000 | 7.236 eV |
| ▸ | S57 | Ag | 0.000 | 7.245 eV |
| ▸ | S58 | B1g | 0.000 | 7.370 eV |
| ▸ | S59 | B3g | 0.000 | 7.377 eV |
| ▸ | S60 | B3u | 0.076 | 7.397 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31357.81
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:28:10
Added 2026-09-14 09:14:26
Legacy ID None
System
Full Name Terrylene
Short Name terrylene
PubChem CID 123026
Formula C30H16
Mass 376.5 u
Point Group D2h
Orientation xy
Aliases
Chalkacene
octacyclo[12.12.2.1^{2,6}.1^{15,19}.0^{11,27}.0^{24,28}.0^{10,30}.0^{23,29}]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene
Terrylen
Tribenzo[de,kl,rst]pentaphene
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 |
|---|---|---|---|---|---|---|---|
| 275 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 276 | |
| 801 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 894 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 2071 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 281 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 282 | |
| 278 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 279 | |
| 615 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 628 | |
| 654 | 6-31G* | NWChem | 0.0 | 0.0 | 669 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix