Nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaene (C30H14) - excitons of #2030

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B1 0.442 2.829 eV
▸ S2 A1 0.000 3.389 eV
▸ S3 B1 0.007 3.719 eV
▸ S4 B1 0.004 3.868 eV
▸ S5 A1 0.053 4.244 eV
▸ S6 B1 0.000 4.347 eV
▸ S7 A1 0.000 4.483 eV
▸ S8 B1 0.009 4.492 eV
▸ S9 A1 1.415 4.638 eV
▸ S10 B1 0.011 4.770 eV
▸ S11 A1 0.014 4.871 eV
▸ S12 B1 0.003 4.969 eV
▸ S13 B1 0.314 5.222 eV
▸ S14 A1 0.008 5.424 eV
▸ S15 B1 0.017 5.603 eV
▸ S16 B1 0.009 5.620 eV
▸ S17 A1 0.001 5.670 eV
▸ S18 A1 0.104 5.768 eV
▸ S19 A1 0.006 5.799 eV
▸ S20 B1 0.005 5.837 eV
▸ S21 B2 0.000 5.952 eV
▸ S22 A1 0.078 5.980 eV
▸ S23 B1 0.182 5.985 eV
▸ S24 A1 0.108 6.004 eV
▸ S25 A2 0.000 6.104 eV
▸ S26 A1 0.087 6.116 eV
▸ S27 B1 0.488 6.219 eV
▸ S28 A1 0.002 6.251 eV
▸ S29 A2 0.000 6.313 eV
▸ S30 A1 0.007 6.317 eV
▸ S31 A1 1.625 6.381 eV
▸ S32 B1 0.286 6.401 eV
▸ S33 B1 0.002 6.436 eV
▸ S34 B2 0.000 6.452 eV
▸ S35 A1 0.147 6.454 eV
▸ S36 A2 0.000 6.495 eV
▸ S37 B1 0.606 6.512 eV
▸ S38 B1 0.018 6.580 eV
▸ S39 A1 0.757 6.666 eV
▸ S40 B1 0.451 6.734 eV
▸ S41 A1 0.522 6.741 eV
▸ S42 B2 0.000 6.788 eV
▸ S43 B2 0.000 6.832 eV
▸ S44 A2 0.000 6.843 eV
▸ S45 A1 1.229 6.892 eV
▸ S46 B1 0.027 6.938 eV
▸ S47 A1 0.148 6.989 eV
▸ S48 B1 0.000 7.022 eV
▸ S49 B2 0.000 7.026 eV
▸ S50 A2 0.000 7.056 eV
▸ S51 A2 0.000 7.123 eV
▸ S52 A1 0.138 7.140 eV
▸ S53 B2 0.001 7.168 eV
▸ S54 A2 0.000 7.185 eV
▸ S55 B1 0.017 7.196 eV
▸ S56 A2 0.000 7.212 eV
▸ S57 B1 0.184 7.257 eV
▸ S58 A2 0.000 7.260 eV
▸ S59 A1 0.013 7.270 eV
▸ S60 A1 0.008 7.398 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31326.20

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:54:38

Legacy ID None

System

Full Name Nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaene

Short Name dibenzo(bc,ef)coronene

Formula C30H14

Mass 374.4 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
2030 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM