TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.007 | 3.824 eV |
| ▸ | S2 | B1 | 0.261 | 4.063 eV |
| ▸ | S3 | B1 | 0.001 | 4.233 eV |
| ▸ | S4 | A1 | 0.025 | 4.492 eV |
| ▸ | S5 | B1 | 3.529 | 4.661 eV |
| ▸ | S6 | A1 | 0.007 | 4.733 eV |
| ▸ | S7 | A1 | 0.017 | 4.895 eV |
| ▸ | S8 | B1 | 0.669 | 4.944 eV |
| ▸ | S9 | A1 | 0.319 | 5.120 eV |
| ▸ | S10 | B1 | 0.103 | 5.188 eV |
| ▸ | S11 | A1 | 0.040 | 5.349 eV |
| ▸ | S12 | B1 | 0.046 | 5.376 eV |
| ▸ | S13 | B1 | 0.050 | 5.427 eV |
| ▸ | S14 | A1 | 0.054 | 5.676 eV |
| ▸ | S15 | B1 | 0.046 | 5.727 eV |
| ▸ | S16 | B1 | 0.359 | 5.736 eV |
| ▸ | S17 | A1 | 0.037 | 5.797 eV |
| ▸ | S18 | A1 | 0.004 | 5.914 eV |
| ▸ | S19 | B1 | 0.393 | 5.941 eV |
| ▸ | S20 | A1 | 0.003 | 5.975 eV |
| ▸ | S21 | B1 | 0.104 | 5.981 eV |
| ▸ | S22 | A1 | 0.000 | 6.149 eV |
| ▸ | S23 | A1 | 0.001 | 6.231 eV |
| ▸ | S24 | B1 | 0.029 | 6.243 eV |
| ▸ | S25 | A1 | 0.003 | 6.326 eV |
| ▸ | S26 | A1 | 0.151 | 6.431 eV |
| ▸ | S27 | B1 | 0.025 | 6.527 eV |
| ▸ | S28 | A1 | 0.002 | 6.546 eV |
| ▸ | S29 | B1 | 0.030 | 6.608 eV |
| ▸ | S30 | B2 | 0.000 | 6.651 eV |
| ▸ | S31 | A1 | 0.018 | 6.744 eV |
| ▸ | S32 | A2 | 0.000 | 6.761 eV |
| ▸ | S33 | B1 | 0.011 | 6.766 eV |
| ▸ | S34 | B1 | 0.033 | 6.814 eV |
| ▸ | S35 | A1 | 0.048 | 6.823 eV |
| ▸ | S36 | B2 | 0.000 | 6.832 eV |
| ▸ | S37 | B1 | 0.223 | 6.929 eV |
| ▸ | S38 | A2 | 0.000 | 6.945 eV |
| ▸ | S39 | B1 | 0.056 | 6.985 eV |
| ▸ | S40 | A1 | 0.004 | 7.029 eV |
| ▸ | S41 | B1 | 0.106 | 7.035 eV |
| ▸ | S42 | B2 | 0.007 | 7.073 eV |
| ▸ | S43 | A2 | 0.000 | 7.074 eV |
| ▸ | S44 | B2 | 0.003 | 7.084 eV |
| ▸ | S45 | A2 | 0.000 | 7.131 eV |
| ▸ | S46 | A1 | 0.210 | 7.145 eV |
| ▸ | S47 | A2 | 0.000 | 7.157 eV |
| ▸ | S48 | B2 | 0.000 | 7.212 eV |
| ▸ | S49 | A1 | 0.069 | 7.232 eV |
| ▸ | S50 | B2 | 0.002 | 7.293 eV |
| ▸ | S51 | B1 | 0.114 | 7.294 eV |
| ▸ | S52 | B1 | 0.158 | 7.339 eV |
| ▸ | S53 | B2 | 0.000 | 7.343 eV |
| ▸ | S54 | B1 | 0.050 | 7.368 eV |
| ▸ | S55 | A2 | 0.000 | 7.379 eV |
| ▸ | S56 | A1 | 0.066 | 7.403 eV |
| ▸ | S57 | B2 | 0.000 | 7.406 eV |
| ▸ | S58 | B1 | 0.035 | 7.436 eV |
| ▸ | S59 | A1 | 0.005 | 7.437 eV |
| ▸ | S60 | A2 | 0.000 | 7.448 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31390.25
Code Orca 6.1.0
Author Peter Puschnig
Date 2026-08-20 12:39:28
Added 2026-08-20 13:58:04
Legacy ID None
System
Full Name 7-Phenacene
Short Name 7phenacene
PubChem CID 15327806
Formula C30H18
Mass 378.5 u
Point Group C2v
Orientation xz
Aliases heptacyclo[16.12.0.0^{2,15}.0^{5,14}.0^{6,11}.0^{19,28}.0^{22,27}]triaconta-1(18),2(15),3,5(14),6,8,10,12,16,19(28),20,22,24,26,29-pentadecaene
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 |
|---|---|---|---|---|---|---|---|
| 28 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 21 | |
| 176 | 6-31G* | NWChem | -1.0 | 0.5 | 175 | ||
| 750 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 878 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1046 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 110 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 108 | |
| 148 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 146 | |
| 69 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 66 | |
| 601 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 614 | |
| 641 | 6-31G* | NWChem | 0.0 | 0.0 | 655 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix