Heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene (C30H18) - excitons of #2007

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A 0.000 3.542 eV
▸ S2 A 0.003 3.811 eV
▸ S3 A 1.146 4.375 eV
▸ S4 A 1.145 4.375 eV
▸ S5 A 0.076 4.456 eV
▸ S6 A 0.075 4.456 eV
▸ S7 A 0.065 4.850 eV
▸ S8 A 0.065 4.851 eV
▸ S9 A 0.000 5.173 eV
▸ S10 A 0.046 5.234 eV
▸ S11 A 0.047 5.234 eV
▸ S12 A 0.191 5.303 eV
▸ S13 A 0.192 5.303 eV
▸ S14 A 0.008 5.445 eV
▸ S15 A 0.018 5.526 eV
▸ S16 A 0.052 5.599 eV
▸ S17 A 0.052 5.599 eV
▸ S18 A 0.012 5.674 eV
▸ S19 A 0.113 5.781 eV
▸ S20 A 0.113 5.781 eV
▸ S21 A 0.073 5.833 eV
▸ S22 A 0.004 6.043 eV
▸ S23 A 0.042 6.167 eV
▸ S24 A 0.042 6.167 eV
▸ S25 A 0.000 6.311 eV
▸ S26 A 0.075 6.389 eV
▸ S27 A 0.075 6.389 eV
▸ S28 A 0.008 6.480 eV
▸ S29 A 0.458 6.560 eV
▸ S30 A 0.458 6.560 eV
▸ S31 A 0.000 6.592 eV
▸ S32 A 0.699 6.657 eV
▸ S33 A 0.700 6.657 eV
▸ S34 A 0.004 6.684 eV
▸ S35 A 0.002 6.737 eV
▸ S36 A 0.098 6.790 eV
▸ S37 A 0.097 6.790 eV
▸ S38 A 0.004 6.861 eV
▸ S39 A 0.135 6.883 eV
▸ S40 A 0.135 6.883 eV
▸ S41 A 0.000 6.923 eV
▸ S42 A 0.091 6.945 eV
▸ S43 A 0.092 6.945 eV
▸ S44 A 0.002 7.061 eV
▸ S45 A 0.005 7.086 eV
▸ S46 A 0.028 7.102 eV
▸ S47 A 0.027 7.102 eV
▸ S48 A 0.004 7.118 eV
▸ S49 A 0.004 7.118 eV
▸ S50 A 0.006 7.178 eV
▸ S51 A 0.213 7.182 eV
▸ S52 A 0.213 7.182 eV
▸ S53 A 0.023 7.252 eV
▸ S54 A 0.024 7.252 eV
▸ S55 A 0.023 7.281 eV
▸ S56 A 0.022 7.281 eV
▸ S57 A 0.002 7.317 eV
▸ S58 A 0.208 7.383 eV
▸ S59 A 0.208 7.383 eV
▸ S60 A 0.022 7.418 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31389.37

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:43:50

Legacy ID None

System

Full Name Heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene

Short Name benzo(c)naphtho(2,1-p)chrysene

Formula C30H18

Mass 378.5 u

Point Group C1

Orientation xy

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
2007 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM