Octacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1,7,9,11(24),12,14(23),15,17(22),18,20,25,27-dodecaene (C28H18) - excitons of #1853

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A 0.001 3.585 eV
▸ S2 B 0.001 3.887 eV
▸ S3 A 0.173 4.703 eV
▸ S4 B 0.011 4.707 eV
▸ S5 B 0.069 4.785 eV
▸ S6 A 1.253 4.885 eV
▸ S7 B 1.096 4.898 eV
▸ S8 A 0.053 5.058 eV
▸ S9 B 0.040 5.128 eV
▸ S10 A 0.000 5.181 eV
▸ S11 B 0.011 5.244 eV
▸ S12 B 0.001 5.664 eV
▸ S13 A 0.028 5.703 eV
▸ S14 A 0.000 5.861 eV
▸ S15 B 0.001 6.033 eV
▸ S16 A 0.003 6.041 eV
▸ S17 A 0.023 6.132 eV
▸ S18 A 0.003 6.281 eV
▸ S19 B 0.001 6.332 eV
▸ S20 B 0.001 6.412 eV
▸ S21 A 0.014 6.559 eV
▸ S22 B 0.001 6.563 eV
▸ S23 B 0.004 6.625 eV
▸ S24 A 0.072 6.637 eV
▸ S25 A 0.018 6.675 eV
▸ S26 B 0.000 6.692 eV
▸ S27 B 0.001 6.715 eV
▸ S28 B 0.002 6.742 eV
▸ S29 A 0.000 6.742 eV
▸ S30 A 0.306 6.839 eV
▸ S31 A 0.799 6.902 eV
▸ S32 B 1.416 6.972 eV
▸ S33 B 0.003 7.029 eV
▸ S34 B 0.001 7.045 eV
▸ S35 A 0.093 7.052 eV
▸ S36 A 0.023 7.075 eV
▸ S37 B 0.001 7.104 eV
▸ S38 A 0.006 7.118 eV
▸ S39 B 0.022 7.128 eV
▸ S40 A 0.619 7.149 eV
▸ S41 B 0.787 7.376 eV
▸ S42 A 0.020 7.418 eV
▸ S43 B 0.302 7.421 eV
▸ S44 B 0.017 7.433 eV
▸ S45 A 0.360 7.452 eV
▸ S46 B 0.098 7.462 eV
▸ S47 A 0.417 7.488 eV
▸ S48 B 0.004 7.494 eV
▸ S49 A 0.427 7.497 eV
▸ S50 A 0.052 7.525 eV
▸ S51 A 0.227 7.602 eV
▸ S52 A 0.013 7.625 eV
▸ S53 B 0.009 7.657 eV
▸ S54 B 0.064 7.665 eV
▸ S55 A 0.083 7.714 eV
▸ S56 B 0.237 7.720 eV
▸ S57 A 0.013 7.748 eV
▸ S58 B 0.007 7.764 eV
▸ S59 A 0.028 7.782 eV
▸ S60 B 0.017 7.782 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29317.84

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:29:05

Legacy ID None

System

Full Name Octacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1,7,9,11(24),12,14(23),15,17(22),18,20,25,27-dodecaene

Short Name CID134983367

Formula C28H18

Mass 354.5 u

Point Group C2

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
1853 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM