Heptacyclo[16.8.0.02,11.03,8.04,25.012,17.021,26]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21(26),22,24-tridecaene (C26H14) - excitons of #1714

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B1 0.374 3.545 eV
▸ S2 A1 0.000 3.785 eV
▸ S3 B1 0.000 4.096 eV
▸ S4 B1 0.002 4.608 eV
▸ S5 B1 0.072 4.794 eV
▸ S6 A1 0.321 4.874 eV
▸ S7 A1 0.862 4.953 eV
▸ S8 B1 0.027 5.013 eV
▸ S9 A1 0.405 5.136 eV
▸ S10 A1 0.002 5.295 eV
▸ S11 B1 0.459 5.312 eV
▸ S12 A1 0.074 5.529 eV
▸ S13 B1 0.000 5.537 eV
▸ S14 A1 0.683 5.797 eV
▸ S15 B1 0.000 5.877 eV
▸ S16 B1 0.000 5.976 eV
▸ S17 B1 0.015 6.089 eV
▸ S18 A1 0.055 6.123 eV
▸ S19 B1 0.019 6.169 eV
▸ S20 A1 0.027 6.304 eV
▸ S21 B2 0.000 6.355 eV
▸ S22 A1 0.028 6.477 eV
▸ S23 A2 0.000 6.486 eV
▸ S24 B1 0.045 6.496 eV
▸ S25 A1 0.061 6.569 eV
▸ S26 A1 0.311 6.578 eV
▸ S27 B1 0.013 6.590 eV
▸ S28 B1 0.326 6.650 eV
▸ S29 A2 0.000 6.653 eV
▸ S30 A1 0.055 6.675 eV
▸ S31 B2 0.001 6.827 eV
▸ S32 A2 0.000 6.912 eV
▸ S33 A1 0.957 6.971 eV
▸ S34 B1 0.657 6.989 eV
▸ S35 A1 0.289 7.101 eV
▸ S36 B2 0.001 7.133 eV
▸ S37 A1 0.022 7.179 eV
▸ S38 A2 0.000 7.184 eV
▸ S39 B1 0.026 7.190 eV
▸ S40 B2 0.007 7.220 eV
▸ S41 A2 0.000 7.248 eV
▸ S42 A1 0.432 7.264 eV
▸ S43 B1 0.843 7.310 eV
▸ S44 A1 0.242 7.328 eV
▸ S45 A2 0.000 7.352 eV
▸ S46 B2 0.000 7.377 eV
▸ S47 B1 0.057 7.405 eV
▸ S48 B2 0.000 7.409 eV
▸ S49 B2 0.002 7.479 eV
▸ S50 B1 0.000 7.505 eV
▸ S51 A1 0.246 7.543 eV
▸ S52 A2 0.000 7.559 eV
▸ S53 B1 0.658 7.583 eV
▸ S54 A2 0.000 7.593 eV
▸ S55 B2 0.002 7.601 eV
▸ S56 A2 0.000 7.664 eV
▸ S57 B2 0.000 7.675 eV
▸ S58 A2 0.000 7.712 eV
▸ S59 A1 0.099 7.714 eV
▸ S60 B2 0.002 7.765 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27178.07

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:31:53

Legacy ID None

System

Full Name Heptacyclo[16.8.0.02,11.03,8.04,25.012,17.021,26]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21(26),22,24-tridecaene

Short Name naphtho(1,2,3,4-ghi)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
1714 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM