TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.463 | 3.986 eV |
| ▸ | S2 | Ag | 0.000 | 4.072 eV |
| ▸ | S3 | Au | 0.044 | 4.142 eV |
| ▸ | S4 | Bu | 0.001 | 4.213 eV |
| ▸ | S5 | Bg | 0.000 | 4.409 eV |
| ▸ | S6 | Au | 0.009 | 4.618 eV |
| ▸ | S7 | Bg | 0.000 | 4.706 eV |
| ▸ | S8 | Au | 0.069 | 4.967 eV |
| ▸ | S9 | Bg | 0.000 | 5.372 eV |
| ▸ | S10 | Bg | 0.000 | 5.627 eV |
| ▸ | S11 | Ag | 0.000 | 5.837 eV |
| ▸ | S12 | Au | 0.789 | 6.111 eV |
| ▸ | S13 | Ag | 0.000 | 6.162 eV |
| ▸ | S14 | Bg | 0.000 | 6.185 eV |
| ▸ | S15 | Ag | 0.000 | 6.338 eV |
| ▸ | S16 | Au | 0.002 | 6.340 eV |
| ▸ | S17 | Bu | 0.007 | 6.433 eV |
| ▸ | S18 | Ag | 0.000 | 6.547 eV |
| ▸ | S19 | Bu | 0.048 | 6.601 eV |
| ▸ | S20 | Ag | 0.000 | 6.724 eV |
| ▸ | S21 | Bu | 0.411 | 6.786 eV |
| ▸ | S22 | Bg | 0.000 | 6.791 eV |
| ▸ | S23 | Ag | 0.000 | 6.802 eV |
| ▸ | S24 | Bu | 0.030 | 6.921 eV |
| ▸ | S25 | Bg | 0.000 | 6.937 eV |
| ▸ | S26 | Ag | 0.000 | 6.945 eV |
| ▸ | S27 | Au | 0.005 | 6.988 eV |
| ▸ | S28 | Bg | 0.000 | 7.090 eV |
| ▸ | S29 | Bu | 0.001 | 7.128 eV |
| ▸ | S30 | Ag | 0.000 | 7.149 eV |
| ▸ | S31 | Au | 0.200 | 7.215 eV |
| ▸ | S32 | Ag | 0.000 | 7.297 eV |
| ▸ | S33 | Au | 0.224 | 7.310 eV |
| ▸ | S34 | Bu | 1.477 | 7.377 eV |
| ▸ | S35 | Bg | 0.000 | 7.499 eV |
| ▸ | S36 | Bu | 0.003 | 7.537 eV |
| ▸ | S37 | Au | 0.001 | 7.550 eV |
| ▸ | S38 | Bg | 0.000 | 7.634 eV |
| ▸ | S39 | Bu | 0.000 | 7.645 eV |
| ▸ | S40 | Au | 0.203 | 7.746 eV |
| ▸ | S41 | Ag | 0.000 | 7.757 eV |
| ▸ | S42 | Bu | 0.319 | 7.832 eV |
| ▸ | S43 | Au | 0.191 | 7.844 eV |
| ▸ | S44 | Bu | 0.013 | 7.913 eV |
| ▸ | S45 | Bg | 0.000 | 8.043 eV |
| ▸ | S46 | Au | 0.008 | 8.083 eV |
| ▸ | S47 | Au | 0.011 | 8.185 eV |
| ▸ | S48 | Ag | 0.000 | 8.233 eV |
| ▸ | S49 | Au | 0.000 | 8.394 eV |
| ▸ | S50 | Bu | 0.023 | 8.406 eV |
| ▸ | S51 | Ag | 0.000 | 8.420 eV |
| ▸ | S52 | Au | 0.334 | 8.467 eV |
| ▸ | S53 | Bg | 0.000 | 8.507 eV |
| ▸ | S54 | Au | 0.040 | 8.564 eV |
| ▸ | S55 | Bg | 0.000 | 8.575 eV |
| ▸ | S56 | Bg | 0.000 | 8.584 eV |
| ▸ | S57 | Bu | 0.002 | 8.602 eV |
| ▸ | S58 | Bu | 0.005 | 8.664 eV |
| ▸ | S59 | Au | 0.018 | 8.669 eV |
| ▸ | S60 | Au | 0.370 | 8.699 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27913.93
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:38:55
Added 2026-09-10 21:05:50
Legacy ID None
System
Full Name 2,7-Dimethylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
Short Name MeNTCDI
PubChem CID 2762446
Formula C16H10N2O4
Mass 294.3 u
Point Group C2h
Orientation yz
Aliases
6,13-dimethyl-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, 2,7-dimethyl-
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 |
|---|---|---|---|---|---|---|---|
| 1611 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix