Octacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-1(18),2(15),3(8),4,6,9,11,13,16,19,21,23,25(30),26,28-pentadecaene (C30H16) - excitons of #2086

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A1 0.001 3.873 eV
▸ S2 B2 0.317 3.965 eV
▸ S3 B2 0.013 4.276 eV
▸ S4 A1 0.030 4.662 eV
▸ S5 B2 0.140 4.686 eV
▸ S6 A1 0.028 4.799 eV
▸ S7 B2 0.574 4.918 eV
▸ S8 A1 0.179 4.930 eV
▸ S9 B2 0.050 4.978 eV
▸ S10 B2 0.858 5.025 eV
▸ S11 A1 0.835 5.075 eV
▸ S12 B2 0.004 5.359 eV
▸ S13 B2 0.101 5.488 eV
▸ S14 A1 0.000 5.493 eV
▸ S15 A1 0.024 5.597 eV
▸ S16 B2 0.001 5.676 eV
▸ S17 A1 0.023 5.718 eV
▸ S18 A1 0.001 5.744 eV
▸ S19 A1 0.168 5.935 eV
▸ S20 B2 0.431 6.008 eV
▸ S21 A1 0.042 6.086 eV
▸ S22 B2 0.868 6.162 eV
▸ S23 B2 0.022 6.172 eV
▸ S24 A1 0.005 6.268 eV
▸ S25 A1 0.002 6.336 eV
▸ S26 B2 0.463 6.338 eV
▸ S27 B2 0.289 6.427 eV
▸ S28 A1 0.014 6.519 eV
▸ S29 B2 0.205 6.523 eV
▸ S30 A2 0.000 6.645 eV
▸ S31 A1 0.029 6.647 eV
▸ S32 B2 0.002 6.686 eV
▸ S33 B2 0.114 6.735 eV
▸ S34 B1 0.001 6.768 eV
▸ S35 A1 1.025 6.881 eV
▸ S36 B2 0.402 6.893 eV
▸ S37 A1 0.534 6.895 eV
▸ S38 A2 0.000 6.961 eV
▸ S39 A1 0.076 6.973 eV
▸ S40 A1 0.000 6.997 eV
▸ S41 B1 0.002 7.033 eV
▸ S42 B2 0.014 7.053 eV
▸ S43 A2 0.000 7.061 eV
▸ S44 A2 0.000 7.085 eV
▸ S45 A2 0.000 7.117 eV
▸ S46 B1 0.000 7.168 eV
▸ S47 A1 0.097 7.169 eV
▸ S48 B1 0.003 7.193 eV
▸ S49 A1 0.085 7.239 eV
▸ S50 B2 0.003 7.248 eV
▸ S51 A1 0.001 7.318 eV
▸ S52 B2 0.093 7.319 eV
▸ S53 B1 0.007 7.348 eV
▸ S54 B1 0.000 7.363 eV
▸ S55 B1 0.002 7.397 eV
▸ S56 B2 0.005 7.398 eV
▸ S57 A1 0.050 7.411 eV
▸ S58 A2 0.000 7.416 eV
▸ S59 A2 0.000 7.439 eV
▸ S60 A1 0.064 7.443 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31358.39

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 03:49:34

Added 2026-09-14 09:22:38

Legacy ID None

System

Full Name Octacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-1(18),2(15),3(8),4,6,9,11,13,16,19,21,23,25(30),26,28-pentadecaene

Short Name tribenzo(b,n,pqr)perylene

Formula C30H16

Mass 376.5 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
2086 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM