Hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16,18,20(24),21-dodecaene (C24H14) - excitons of #1663

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B1 0.063 3.232 eV
▸ S2 A1 0.148 3.866 eV
▸ S3 A1 0.353 4.270 eV
▸ S4 B1 0.091 4.449 eV
▸ S5 A1 0.223 4.761 eV
▸ S6 B1 0.008 4.873 eV
▸ S7 A1 0.163 5.205 eV
▸ S8 B1 0.029 5.258 eV
▸ S9 A1 0.060 5.368 eV
▸ S10 B1 0.004 5.499 eV
▸ S11 B1 0.397 5.575 eV
▸ S12 A1 0.242 5.642 eV
▸ S13 B1 0.454 5.859 eV
▸ S14 A1 0.257 5.898 eV
▸ S15 B2 0.000 6.128 eV
▸ S16 B1 0.609 6.144 eV
▸ S17 A1 0.005 6.204 eV
▸ S18 B1 0.000 6.256 eV
▸ S19 A2 0.000 6.327 eV
▸ S20 B1 0.249 6.440 eV
▸ S21 A1 0.070 6.509 eV
▸ S22 A1 0.041 6.656 eV
▸ S23 B1 0.012 6.678 eV
▸ S24 B1 0.017 6.694 eV
▸ S25 B2 0.000 6.819 eV
▸ S26 A1 0.603 6.831 eV
▸ S27 B1 0.211 6.848 eV
▸ S28 A2 0.000 6.884 eV
▸ S29 A1 0.258 6.985 eV
▸ S30 B2 0.001 7.047 eV
▸ S31 A1 0.073 7.066 eV
▸ S32 B1 1.331 7.099 eV
▸ S33 A2 0.000 7.134 eV
▸ S34 A2 0.000 7.164 eV
▸ S35 A1 0.003 7.234 eV
▸ S36 B2 0.001 7.280 eV
▸ S37 B1 0.057 7.281 eV
▸ S38 A1 0.224 7.332 eV
▸ S39 B2 0.002 7.370 eV
▸ S40 A2 0.000 7.371 eV
▸ S41 A1 0.118 7.440 eV
▸ S42 A2 0.000 7.482 eV
▸ S43 B1 0.220 7.538 eV
▸ S44 A2 0.000 7.581 eV
▸ S45 B1 0.013 7.603 eV
▸ S46 B2 0.007 7.608 eV
▸ S47 B2 0.011 7.645 eV
▸ S48 B2 0.004 7.670 eV
▸ S49 A1 0.006 7.685 eV
▸ S50 B1 0.097 7.696 eV
▸ S51 A2 0.000 7.787 eV
▸ S52 A1 0.158 7.793 eV
▸ S53 A2 0.000 7.805 eV
▸ S54 B2 0.000 7.819 eV
▸ S55 B1 0.195 7.864 eV
▸ S56 A1 0.157 7.869 eV
▸ S57 B1 0.179 7.917 eV
▸ S58 B2 0.001 7.920 eV
▸ S59 B2 0.004 7.956 eV
▸ S60 A2 0.000 7.962 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25103.13

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:19:37

Legacy ID None

System

Full Name Hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16,18,20(24),21-dodecaene

Short Name dibenzo[j,l]fluoranthene

Formula C24H14

Mass 302.4 u

Point Group C2v

Orientation zx

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

ID XC Functional Basis Set Code Charge Spin Casida Legacy
1663 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM