TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.210 | 3.533 eV |
| ▸ | S2 | B | 0.240 | 3.659 eV |
| ▸ | S3 | A | 0.010 | 4.048 eV |
| ▸ | S4 | A | 0.001 | 4.118 eV |
| ▸ | S5 | A | 0.024 | 4.360 eV |
| ▸ | S6 | B | 0.001 | 4.450 eV |
| ▸ | S7 | A | 0.011 | 4.481 eV |
| ▸ | S8 | A | 0.003 | 4.575 eV |
| ▸ | S9 | B | 0.571 | 4.712 eV |
| ▸ | S10 | B | 1.236 | 4.837 eV |
| ▸ | S11 | A | 0.001 | 4.919 eV |
| ▸ | S12 | B | 1.012 | 4.994 eV |
| ▸ | S13 | B | 0.009 | 5.112 eV |
| ▸ | S14 | A | 0.050 | 5.117 eV |
| ▸ | S15 | A | 0.002 | 5.257 eV |
| ▸ | S16 | A | 0.034 | 5.344 eV |
| ▸ | S17 | B | 0.267 | 5.361 eV |
| ▸ | S18 | B | 0.494 | 5.440 eV |
| ▸ | S19 | A | 0.010 | 5.465 eV |
| ▸ | S20 | B | 0.015 | 5.524 eV |
| ▸ | S21 | B | 0.093 | 5.642 eV |
| ▸ | S22 | A | 0.022 | 5.661 eV |
| ▸ | S23 | A | 0.023 | 5.778 eV |
| ▸ | S24 | B | 0.037 | 5.794 eV |
| ▸ | S25 | A | 0.004 | 5.920 eV |
| ▸ | S26 | B | 0.568 | 5.920 eV |
| ▸ | S27 | B | 0.047 | 6.015 eV |
| ▸ | S28 | A | 0.008 | 6.070 eV |
| ▸ | S29 | A | 0.006 | 6.113 eV |
| ▸ | S30 | B | 0.183 | 6.134 eV |
| ▸ | S31 | A | 0.002 | 6.189 eV |
| ▸ | S32 | A | 0.000 | 6.206 eV |
| ▸ | S33 | B | 0.656 | 6.210 eV |
| ▸ | S34 | B | 0.105 | 6.329 eV |
| ▸ | S35 | B | 0.023 | 6.414 eV |
| ▸ | S36 | A | 0.001 | 6.432 eV |
| ▸ | S37 | A | 0.018 | 6.446 eV |
| ▸ | S38 | A | 0.000 | 6.473 eV |
| ▸ | S39 | B | 0.233 | 6.567 eV |
| ▸ | S40 | A | 0.004 | 6.586 eV |
| ▸ | S41 | B | 0.078 | 6.600 eV |
| ▸ | S42 | B | 0.090 | 6.650 eV |
| ▸ | S43 | B | 0.117 | 6.712 eV |
| ▸ | S44 | A | 0.040 | 6.752 eV |
| ▸ | S45 | B | 0.023 | 6.759 eV |
| ▸ | S46 | A | 0.006 | 6.774 eV |
| ▸ | S47 | B | 0.237 | 6.813 eV |
| ▸ | S48 | A | 0.005 | 6.856 eV |
| ▸ | S49 | B | 0.221 | 6.874 eV |
| ▸ | S50 | A | 0.007 | 6.944 eV |
| ▸ | S51 | A | 0.014 | 6.958 eV |
| ▸ | S52 | B | 0.304 | 6.971 eV |
| ▸ | S53 | A | 0.002 | 6.975 eV |
| ▸ | S54 | B | 0.076 | 7.027 eV |
| ▸ | S55 | A | 0.000 | 7.070 eV |
| ▸ | S56 | A | 0.007 | 7.136 eV |
| ▸ | S57 | B | 0.035 | 7.154 eV |
| ▸ | S58 | B | 0.018 | 7.161 eV |
| ▸ | S59 | A | 0.003 | 7.177 eV |
| ▸ | S60 | A | 0.000 | 7.198 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -36476.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:18:15
Added 2026-09-14 07:51:44
Legacy ID None
System
Full Name 6,15-Dimethyltribenzo[c,f,j]naphtho[1,2,3,4-lmn][2,7]phenanthroline
Short Name CID192549
PubChem CID 192549
Formula C32H20N2
Mass 432.5 u
Point Group C2
Orientation xy
Aliases
5,20-dimethyl-15,30-diazaoctacyclo[14.14.2.0^{2,7}.0^{8,32}.0^{9,14}.0^{17,22}.0^{23,31}.0^{24,29}]dotriaconta-1(30),2(7),3,5,8(32),9,11,13,15,17(22),18,20,23(31),24,26,28-hexadecaene
6,15-Dimethyltribenzo-(c,f,j)naphtho[1,2,3,4-lmn][2,7]phenanthroline
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1896 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix