TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.030 | 4.030 eV |
| ▸ | S2 | A' | 0.004 | 4.185 eV |
| ▸ | S3 | A" | 0.002 | 4.567 eV |
| ▸ | S4 | A' | 0.009 | 4.619 eV |
| ▸ | S5 | A' | 0.087 | 4.757 eV |
| ▸ | S6 | A' | 0.166 | 4.978 eV |
| ▸ | S7 | A' | 1.630 | 5.075 eV |
| ▸ | S8 | A' | 0.399 | 5.374 eV |
| ▸ | S9 | A" | 0.002 | 5.570 eV |
| ▸ | S10 | A' | 0.315 | 5.674 eV |
| ▸ | S11 | A' | 0.240 | 5.723 eV |
| ▸ | S12 | A' | 0.032 | 5.820 eV |
| ▸ | S13 | A' | 0.324 | 5.860 eV |
| ▸ | S14 | A' | 0.067 | 6.093 eV |
| ▸ | S15 | A' | 0.093 | 6.241 eV |
| ▸ | S16 | A' | 0.063 | 6.269 eV |
| ▸ | S17 | A' | 0.082 | 6.579 eV |
| ▸ | S18 | A" | 0.000 | 6.655 eV |
| ▸ | S19 | A' | 0.108 | 6.694 eV |
| ▸ | S20 | A' | 0.063 | 6.721 eV |
| ▸ | S21 | A" | 0.001 | 6.758 eV |
| ▸ | S22 | A' | 0.209 | 6.761 eV |
| ▸ | S23 | A' | 0.592 | 6.770 eV |
| ▸ | S24 | A' | 0.114 | 6.866 eV |
| ▸ | S25 | A' | 0.011 | 6.928 eV |
| ▸ | S26 | A' | 0.166 | 6.994 eV |
| ▸ | S27 | A" | 0.000 | 7.071 eV |
| ▸ | S28 | A" | 0.000 | 7.076 eV |
| ▸ | S29 | A' | 0.190 | 7.100 eV |
| ▸ | S30 | A' | 0.332 | 7.176 eV |
| ▸ | S31 | A" | 0.000 | 7.213 eV |
| ▸ | S32 | A" | 0.000 | 7.238 eV |
| ▸ | S33 | A' | 0.150 | 7.272 eV |
| ▸ | S34 | A" | 0.000 | 7.289 eV |
| ▸ | S35 | A" | 0.003 | 7.348 eV |
| ▸ | S36 | A" | 0.002 | 7.386 eV |
| ▸ | S37 | A' | 0.039 | 7.401 eV |
| ▸ | S38 | A" | 0.000 | 7.433 eV |
| ▸ | S39 | A" | 0.000 | 7.479 eV |
| ▸ | S40 | A' | 0.033 | 7.486 eV |
| ▸ | S41 | A" | 0.000 | 7.520 eV |
| ▸ | S42 | A" | 0.003 | 7.606 eV |
| ▸ | S43 | A' | 0.057 | 7.613 eV |
| ▸ | S44 | A" | 0.001 | 7.617 eV |
| ▸ | S45 | A' | 0.157 | 7.658 eV |
| ▸ | S46 | A" | 0.009 | 7.694 eV |
| ▸ | S47 | A' | 0.004 | 7.729 eV |
| ▸ | S48 | A' | 0.071 | 7.777 eV |
| ▸ | S49 | A" | 0.001 | 7.871 eV |
| ▸ | S50 | A" | 0.000 | 7.884 eV |
| ▸ | S51 | A" | 0.000 | 7.944 eV |
| ▸ | S52 | A" | 0.000 | 7.978 eV |
| ▸ | S53 | A' | 0.014 | 8.020 eV |
| ▸ | S54 | A" | 0.000 | 8.042 eV |
| ▸ | S55 | A" | 0.002 | 8.054 eV |
| ▸ | S56 | A' | 0.025 | 8.091 eV |
| ▸ | S57 | A" | 0.002 | 8.125 eV |
| ▸ | S58 | A" | 0.000 | 8.140 eV |
| ▸ | S59 | A' | 0.045 | 8.167 eV |
| ▸ | S60 | A" | 0.000 | 8.205 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23466.24
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:39:15
Added 2026-09-10 21:37:27
Legacy ID None
System
Full Name Phenanthro[9,10-g]isoquinoline
Short Name phenanthro(9,10-g)isoquinoline
PubChem CID 135719
Formula C21H13N
Mass 279.3 u
Point Group Cs
Orientation xy
Aliases
phenanthro [9,10-g]isoquinoline
phenanthro[9,10-g]isochinolin
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 |
|---|---|---|---|---|---|---|---|
| 1733 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix