Heptacyclo[15.7.1.14,8.02,16.03,13.021,25.012,26]hexacosa-1(24),2(16),3(13),4,6,8(26),9,11,14,17,19,21(25),22-tridecaene (C26H14) - excitons of #1554

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2 0.085 3.578 eV
▸ S2 A1 0.005 3.769 eV
▸ S3 A1 0.022 3.850 eV
▸ S4 B2 1.070 4.087 eV
▸ S5 A1 0.041 4.488 eV
▸ S6 B2 0.005 4.550 eV
▸ S7 A1 0.049 4.939 eV
▸ S8 B2 0.035 4.961 eV
▸ S9 A1 0.003 5.212 eV
▸ S10 B2 0.306 5.326 eV
▸ S11 A1 0.006 5.462 eV
▸ S12 B2 0.123 5.473 eV
▸ S13 A1 0.023 5.574 eV
▸ S14 B2 0.067 5.695 eV
▸ S15 B2 0.010 5.814 eV
▸ S16 A1 0.060 5.887 eV
▸ S17 A1 0.516 6.057 eV
▸ S18 B2 0.386 6.090 eV
▸ S19 A1 0.007 6.399 eV
▸ S20 B2 0.045 6.426 eV
▸ S21 A2 0.000 6.436 eV
▸ S22 B1 0.001 6.466 eV
▸ S23 B2 1.134 6.509 eV
▸ S24 B1 0.000 6.528 eV
▸ S25 A2 0.000 6.554 eV
▸ S26 A1 0.085 6.595 eV
▸ S27 B2 0.070 6.652 eV
▸ S28 B2 0.124 6.699 eV
▸ S29 A1 0.525 6.745 eV
▸ S30 A1 0.553 6.758 eV
▸ S31 B2 0.035 6.878 eV
▸ S32 A1 0.232 6.888 eV
▸ S33 A1 0.013 7.074 eV
▸ S34 B1 0.000 7.084 eV
▸ S35 A2 0.000 7.085 eV
▸ S36 A2 0.000 7.097 eV
▸ S37 B2 0.024 7.121 eV
▸ S38 B1 0.002 7.144 eV
▸ S39 B1 0.003 7.209 eV
▸ S40 B2 0.367 7.215 eV
▸ S41 A1 0.232 7.263 eV
▸ S42 A2 0.000 7.331 eV
▸ S43 A1 0.687 7.366 eV
▸ S44 B2 0.015 7.369 eV
▸ S45 B1 0.000 7.378 eV
▸ S46 B2 0.450 7.428 eV
▸ S47 A2 0.000 7.431 eV
▸ S48 B1 0.000 7.527 eV
▸ S49 A2 0.000 7.587 eV
▸ S50 A1 0.016 7.600 eV
▸ S51 A1 0.195 7.619 eV
▸ S52 B2 0.033 7.633 eV
▸ S53 B2 0.039 7.655 eV
▸ S54 A2 0.000 7.659 eV
▸ S55 B1 0.000 7.677 eV
▸ S56 B1 0.000 7.723 eV
▸ S57 A2 0.000 7.733 eV
▸ S58 A1 0.008 7.747 eV
▸ S59 A1 0.366 7.831 eV
▸ S60 B2 0.006 7.832 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27176.70

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:53:52

Legacy ID None

System

Full Name Heptacyclo[15.7.1.14,8.02,16.03,13.021,25.012,26]hexacosa-1(24),2(16),3(13),4,6,8(26),9,11,14,17,19,21(25),22-tridecaene

Short Name acenaphtho(1,2-j)fluoranthene

Formula C26H14

Mass 326.4 u

Point Group C2v

Orientation yz

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
1554 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM