Heptacyclo[14.10.2.02,7.08,28.010,15.019,27.020,25]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19(27),20,22,24-tetradecaene (C28H16) - excitons of #2036

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A1 0.001 3.728 eV
▸ S2 B2 0.535 3.777 eV
▸ S3 A1 0.014 4.278 eV
▸ S4 B2 0.032 4.586 eV
▸ S5 A1 0.005 4.618 eV
▸ S6 B2 0.039 4.730 eV
▸ S7 A1 0.753 4.793 eV
▸ S8 B2 1.549 4.935 eV
▸ S9 B2 0.108 5.146 eV
▸ S10 A1 0.010 5.217 eV
▸ S11 A1 0.005 5.358 eV
▸ S12 B2 0.668 5.403 eV
▸ S13 B2 0.004 5.471 eV
▸ S14 A1 0.023 5.705 eV
▸ S15 B2 0.012 5.714 eV
▸ S16 B2 0.014 5.824 eV
▸ S17 A1 0.144 5.891 eV
▸ S18 A1 0.050 5.974 eV
▸ S19 A1 0.022 6.057 eV
▸ S20 B2 0.006 6.127 eV
▸ S21 B2 0.077 6.247 eV
▸ S22 A1 0.176 6.254 eV
▸ S23 B2 0.684 6.356 eV
▸ S24 A1 1.165 6.384 eV
▸ S25 B1 0.000 6.503 eV
▸ S26 A1 0.124 6.554 eV
▸ S27 A1 0.001 6.599 eV
▸ S28 A2 0.000 6.693 eV
▸ S29 B1 0.000 6.755 eV
▸ S30 B2 0.037 6.760 eV
▸ S31 A2 0.000 6.770 eV
▸ S32 A1 0.040 6.778 eV
▸ S33 B2 0.043 6.782 eV
▸ S34 B2 0.000 6.869 eV
▸ S35 A2 0.000 6.870 eV
▸ S36 B1 0.003 6.894 eV
▸ S37 A1 0.078 6.923 eV
▸ S38 B2 0.967 6.972 eV
▸ S39 B2 0.055 7.064 eV
▸ S40 A1 0.000 7.081 eV
▸ S41 B2 0.209 7.109 eV
▸ S42 B1 0.001 7.127 eV
▸ S43 A1 0.018 7.154 eV
▸ S44 A2 0.000 7.162 eV
▸ S45 A2 0.000 7.184 eV
▸ S46 A1 0.022 7.251 eV
▸ S47 B1 0.003 7.295 eV
▸ S48 A1 0.073 7.350 eV
▸ S49 B1 0.000 7.373 eV
▸ S50 B2 0.056 7.375 eV
▸ S51 B2 0.002 7.434 eV
▸ S52 B1 0.002 7.464 eV
▸ S53 A2 0.000 7.467 eV
▸ S54 A2 0.000 7.501 eV
▸ S55 B2 0.001 7.502 eV
▸ S56 B1 0.000 7.560 eV
▸ S57 A1 0.003 7.561 eV
▸ S58 A2 0.000 7.564 eV
▸ S59 B1 0.000 7.583 eV
▸ S60 B2 0.001 7.627 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29284.07

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:57:07

Legacy ID None

System

Full Name Heptacyclo[14.10.2.02,7.08,28.010,15.019,27.020,25]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19(27),20,22,24-tetradecaene

Short Name dibenzo[h,rst]pentaphene

Formula C28H16

Mass 352.4 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
2036 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM