Heptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene (C28H16) - excitons of #2035

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A1 0.002 3.929 eV
▸ S2 B1 0.003 4.038 eV
▸ S3 A1 0.059 4.297 eV
▸ S4 B1 0.061 4.478 eV
▸ S5 A1 0.788 4.642 eV
▸ S6 B1 0.036 4.660 eV
▸ S7 A1 0.523 4.861 eV
▸ S8 B1 0.145 5.057 eV
▸ S9 A1 0.859 5.169 eV
▸ S10 B1 0.416 5.195 eV
▸ S11 A1 0.046 5.405 eV
▸ S12 B1 0.053 5.511 eV
▸ S13 B1 0.003 5.550 eV
▸ S14 B1 0.129 5.629 eV
▸ S15 B1 0.085 5.716 eV
▸ S16 A1 1.658 5.785 eV
▸ S17 A1 0.416 5.861 eV
▸ S18 B1 0.021 5.976 eV
▸ S19 A1 0.185 5.984 eV
▸ S20 A1 0.001 6.100 eV
▸ S21 B1 0.081 6.173 eV
▸ S22 B1 0.021 6.272 eV
▸ S23 A1 0.503 6.384 eV
▸ S24 B1 0.139 6.492 eV
▸ S25 A1 0.012 6.553 eV
▸ S26 B2 0.000 6.643 eV
▸ S27 A1 0.001 6.671 eV
▸ S28 B1 0.061 6.704 eV
▸ S29 B1 0.003 6.765 eV
▸ S30 A2 0.000 6.857 eV
▸ S31 B2 0.000 6.865 eV
▸ S32 A2 0.000 6.885 eV
▸ S33 A2 0.000 6.897 eV
▸ S34 A1 0.010 6.941 eV
▸ S35 B2 0.001 7.033 eV
▸ S36 B1 0.020 7.036 eV
▸ S37 A1 0.012 7.039 eV
▸ S38 A1 0.001 7.084 eV
▸ S39 B1 0.273 7.100 eV
▸ S40 A2 0.000 7.117 eV
▸ S41 B1 0.001 7.157 eV
▸ S42 A1 0.010 7.160 eV
▸ S43 B2 0.001 7.166 eV
▸ S44 B2 0.001 7.217 eV
▸ S45 A1 0.048 7.243 eV
▸ S46 B2 0.000 7.249 eV
▸ S47 B1 0.074 7.261 eV
▸ S48 A2 0.000 7.262 eV
▸ S49 B1 0.051 7.304 eV
▸ S50 A1 0.023 7.358 eV
▸ S51 B1 0.670 7.380 eV
▸ S52 A2 0.000 7.426 eV
▸ S53 A1 0.000 7.438 eV
▸ S54 B2 0.008 7.447 eV
▸ S55 A2 0.000 7.465 eV
▸ S56 B1 0.056 7.485 eV
▸ S57 A2 0.000 7.521 eV
▸ S58 A2 0.000 7.555 eV
▸ S59 B2 0.006 7.564 eV
▸ S60 A2 0.000 7.569 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29284.14

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:56:43

Legacy ID None

System

Full Name Heptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene

Short Name dibenzo[fg,st]pentacene

Formula C28H16

Mass 352.4 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
2035 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM