TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 0.130 | 2.217 eV |
| ▸ | S2 | B2u | 0.298 | 2.313 eV |
| ▸ | S3 | B3u | 2.157 | 3.790 eV |
| ▸ | S4 | B2u | 2.541 | 4.001 eV |
| ▸ | S5 | B1g | 0.000 | 4.016 eV |
| ▸ | S6 | B1g | 0.000 | 4.108 eV |
| ▸ | S7 | Ag | 0.000 | 4.243 eV |
| ▸ | S8 | B3u | 1.372 | 4.318 eV |
| ▸ | S9 | B2u | 0.243 | 4.333 eV |
| ▸ | S10 | B1g | 0.000 | 4.476 eV |
| ▸ | S11 | Ag | 0.000 | 4.505 eV |
| ▸ | S12 | B3u | 0.000 | 4.562 eV |
| ▸ | S13 | Ag | 0.000 | 4.630 eV |
| ▸ | S14 | B1g | 0.000 | 4.645 eV |
| ▸ | S15 | B2u | 0.321 | 4.688 eV |
| ▸ | S16 | B2g | 0.000 | 4.708 eV |
| ▸ | S17 | Au | 0.000 | 4.727 eV |
| ▸ | S18 | Ag | 0.000 | 4.862 eV |
| ▸ | S19 | B3u | 0.041 | 4.865 eV |
| ▸ | S20 | B2u | 0.006 | 4.866 eV |
| ▸ | S21 | B1g | 0.000 | 4.883 eV |
| ▸ | S22 | B3g | 0.000 | 4.954 eV |
| ▸ | S23 | B1u | 0.002 | 4.985 eV |
| ▸ | S24 | B2u | 0.167 | 4.988 eV |
| ▸ | S25 | Ag | 0.000 | 5.030 eV |
| ▸ | S26 | B1g | 0.000 | 5.118 eV |
| ▸ | S27 | Ag | 0.000 | 5.186 eV |
| ▸ | S28 | B3u | 0.277 | 5.199 eV |
| ▸ | S29 | B1g | 0.000 | 5.238 eV |
| ▸ | S30 | B3u | 0.000 | 5.254 eV |
| ▸ | S31 | Ag | 0.000 | 5.412 eV |
| ▸ | S32 | B2u | 0.203 | 5.448 eV |
| ▸ | S33 | B2u | 0.008 | 5.473 eV |
| ▸ | S34 | Ag | 0.000 | 5.530 eV |
| ▸ | S35 | B3u | 0.072 | 5.662 eV |
| ▸ | S36 | B2u | 0.000 | 5.768 eV |
| ▸ | S37 | Ag | 0.000 | 5.845 eV |
| ▸ | S38 | B3u | 0.045 | 5.854 eV |
| ▸ | S39 | Ag | 0.000 | 6.030 eV |
| ▸ | S40 | Au | 0.000 | 6.047 eV |
| ▸ | S41 | B3g | 0.000 | 6.107 eV |
| ▸ | S42 | B1g | 0.000 | 6.113 eV |
| ▸ | S43 | B2g | 0.000 | 6.144 eV |
| ▸ | S44 | B1u | 0.000 | 6.202 eV |
| ▸ | S45 | B3u | 0.159 | 6.351 eV |
| ▸ | S46 | B2u | 0.804 | 6.360 eV |
| ▸ | S47 | B1g | 0.000 | 6.371 eV |
| ▸ | S48 | B2u | 0.077 | 6.413 eV |
| ▸ | S49 | B1g | 0.000 | 6.418 eV |
| ▸ | S50 | Au | 0.000 | 6.438 eV |
| ▸ | S51 | Ag | 0.000 | 6.445 eV |
| ▸ | S52 | B3u | 0.298 | 6.446 eV |
| ▸ | S53 | B1g | 0.000 | 6.474 eV |
| ▸ | S54 | B2u | 0.079 | 6.555 eV |
| ▸ | S55 | B1g | 0.000 | 6.634 eV |
| ▸ | S56 | B3u | 0.981 | 6.668 eV |
| ▸ | S57 | B1g | 0.000 | 6.673 eV |
| ▸ | S58 | Ag | 0.000 | 6.711 eV |
| ▸ | S59 | B3u | 0.001 | 6.756 eV |
| ▸ | S60 | B1u | 0.007 | 6.774 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43635.53
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 17:55:39
Added 2026-09-15 11:42:08
Legacy ID None
System
Full Name 37,38,39,40-Tetrazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
Short Name tetrabenzoporphine
PubChem CID 135437216
Formula C36H22N4
Mass 510.6 u
Point Group D2h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2375 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix