TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.007 | 3.883 eV |
| ▸ | S2 | Bu | 0.217 | 4.116 eV |
| ▸ | S3 | Ag | 0.000 | 4.384 eV |
| ▸ | S4 | Ag | 0.000 | 4.630 eV |
| ▸ | S5 | Bu | 2.845 | 4.814 eV |
| ▸ | S6 | Bu | 0.335 | 4.966 eV |
| ▸ | S7 | Ag | 0.000 | 4.971 eV |
| ▸ | S8 | Bu | 0.311 | 5.135 eV |
| ▸ | S9 | Bu | 0.592 | 5.304 eV |
| ▸ | S10 | Ag | 0.000 | 5.419 eV |
| ▸ | S11 | Bu | 0.245 | 5.541 eV |
| ▸ | S12 | Ag | 0.000 | 5.675 eV |
| ▸ | S13 | Ag | 0.000 | 5.751 eV |
| ▸ | S14 | Ag | 0.000 | 5.864 eV |
| ▸ | S15 | Bu | 0.033 | 5.951 eV |
| ▸ | S16 | Ag | 0.000 | 6.001 eV |
| ▸ | S17 | Bu | 0.615 | 6.079 eV |
| ▸ | S18 | Ag | 0.000 | 6.132 eV |
| ▸ | S19 | Ag | 0.000 | 6.270 eV |
| ▸ | S20 | Bu | 0.017 | 6.281 eV |
| ▸ | S21 | Ag | 0.000 | 6.472 eV |
| ▸ | S22 | Bu | 0.021 | 6.566 eV |
| ▸ | S23 | Ag | 0.000 | 6.594 eV |
| ▸ | S24 | Bu | 0.107 | 6.597 eV |
| ▸ | S25 | Bg | 0.000 | 6.664 eV |
| ▸ | S26 | Bu | 0.333 | 6.728 eV |
| ▸ | S27 | Ag | 0.000 | 6.760 eV |
| ▸ | S28 | Bu | 0.053 | 6.847 eV |
| ▸ | S29 | Bg | 0.000 | 6.866 eV |
| ▸ | S30 | Bg | 0.000 | 6.888 eV |
| ▸ | S31 | Au | 0.000 | 6.957 eV |
| ▸ | S32 | Ag | 0.000 | 7.037 eV |
| ▸ | S33 | Au | 0.006 | 7.072 eV |
| ▸ | S34 | Bg | 0.000 | 7.115 eV |
| ▸ | S35 | Bu | 0.002 | 7.154 eV |
| ▸ | S36 | Ag | 0.000 | 7.164 eV |
| ▸ | S37 | Bg | 0.000 | 7.174 eV |
| ▸ | S38 | Au | 0.001 | 7.204 eV |
| ▸ | S39 | Bu | 0.252 | 7.215 eV |
| ▸ | S40 | Ag | 0.000 | 7.271 eV |
| ▸ | S41 | Au | 0.000 | 7.308 eV |
| ▸ | S42 | Bu | 0.434 | 7.362 eV |
| ▸ | S43 | Au | 0.001 | 7.367 eV |
| ▸ | S44 | Au | 0.003 | 7.374 eV |
| ▸ | S45 | Ag | 0.000 | 7.377 eV |
| ▸ | S46 | Bg | 0.000 | 7.390 eV |
| ▸ | S47 | Bg | 0.000 | 7.407 eV |
| ▸ | S48 | Bg | 0.000 | 7.420 eV |
| ▸ | S49 | Bu | 0.004 | 7.474 eV |
| ▸ | S50 | Ag | 0.000 | 7.493 eV |
| ▸ | S51 | Bu | 0.138 | 7.557 eV |
| ▸ | S52 | Bg | 0.000 | 7.578 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27210.23
Code Orca 6.1.0
Author Peter Puschnig
Date 2026-08-20 12:33:24
Added 2026-08-20 13:57:47
Legacy ID None
System
Full Name 6-Phenacene
Short Name 6phenacene
PubChem CID 9168
Formula C26H16
Mass 328.4 u
Point Group C2h
Orientation yx
Further Reading
Aliases
BENZO(C)PICENE
Benzo[c]picene
hexacyclo[12.12.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{18,23}]hexacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22,25-tridecaene
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 |
|---|---|---|---|---|---|---|---|
| 27 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 20 | |
| 175 | 6-31G* | NWChem | -1.0 | 0.5 | 174 | ||
| 749 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 877 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1045 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 109 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 107 | |
| 147 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 145 | |
| 68 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 65 | |
| 600 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 613 | |
| 640 | 6-31G* | NWChem | 0.0 | 0.0 | 654 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix