Heptacyclo[12.9.2.12,6.011,24.015,20.021,25.010,26]hexacosa-1(24),2,4,6(26),7,9,11,13,15,17,19,21(25),22-tridecaene (C26H14) - excitons of #1689

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A1 0.901 3.118 eV
▸ S2 B1 0.004 3.438 eV
▸ S3 B1 0.005 3.984 eV
▸ S4 B1 0.024 4.317 eV
▸ S5 B1 0.002 4.447 eV
▸ S6 A1 0.048 4.494 eV
▸ S7 A1 0.001 4.740 eV
▸ S8 B1 0.002 4.825 eV
▸ S9 A1 0.319 5.124 eV
▸ S10 A1 0.020 5.376 eV
▸ S11 B1 0.036 5.389 eV
▸ S12 B1 0.171 5.596 eV
▸ S13 A1 0.773 5.664 eV
▸ S14 B1 0.051 5.710 eV
▸ S15 B1 0.366 5.898 eV
▸ S16 B2 0.000 5.988 eV
▸ S17 A1 0.020 6.013 eV
▸ S18 A2 0.000 6.067 eV
▸ S19 A1 0.112 6.139 eV
▸ S20 B1 0.001 6.282 eV
▸ S21 A1 1.332 6.309 eV
▸ S22 A1 0.151 6.390 eV
▸ S23 B1 0.029 6.473 eV
▸ S24 B1 0.091 6.525 eV
▸ S25 A2 0.000 6.542 eV
▸ S26 A1 0.364 6.594 eV
▸ S27 B1 0.146 6.671 eV
▸ S28 A1 0.089 6.674 eV
▸ S29 A2 0.000 6.718 eV
▸ S30 B2 0.000 6.723 eV
▸ S31 B2 0.000 6.749 eV
▸ S32 A1 0.196 6.768 eV
▸ S33 A1 0.087 6.788 eV
▸ S34 B1 0.020 6.894 eV
▸ S35 A2 0.000 6.929 eV
▸ S36 B1 0.042 7.044 eV
▸ S37 A1 0.022 7.066 eV
▸ S38 A1 0.084 7.095 eV
▸ S39 A2 0.000 7.153 eV
▸ S40 B2 0.000 7.167 eV
▸ S41 B1 1.007 7.201 eV
▸ S42 B2 0.002 7.203 eV
▸ S43 A1 0.128 7.220 eV
▸ S44 A2 0.000 7.311 eV
▸ S45 A1 0.005 7.319 eV
▸ S46 B1 0.138 7.360 eV
▸ S47 B2 0.001 7.406 eV
▸ S48 B1 0.517 7.427 eV
▸ S49 A1 0.001 7.449 eV
▸ S50 A2 0.000 7.551 eV
▸ S51 B2 0.001 7.555 eV
▸ S52 A2 0.000 7.563 eV
▸ S53 B1 0.040 7.575 eV
▸ S54 B2 0.004 7.612 eV
▸ S55 A2 0.000 7.621 eV
▸ S56 B2 0.002 7.635 eV
▸ S57 A2 0.000 7.643 eV
▸ S58 A1 0.022 7.644 eV
▸ S59 B1 0.048 7.651 eV
▸ S60 A1 0.019 7.671 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27177.35

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:25:27

Legacy ID None

System

Full Name Heptacyclo[12.9.2.12,6.011,24.015,20.021,25.010,26]hexacosa-1(24),2,4,6(26),7,9,11,13,15,17,19,21(25),22-tridecaene

Short Name indeno(1,2,3-cd)perylene

Formula C26H14

Mass 326.4 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
1689 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM