2,7-Dimethyltriphenylene (C20H16) - excitons of #1270

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A1 0.004 4.369 eV
▸ S2 B1 0.008 4.617 eV
▸ S3 B1 0.007 4.784 eV
▸ S4 A1 0.039 4.900 eV
▸ S5 B1 1.446 5.451 eV
▸ S6 A1 1.042 5.497 eV
▸ S7 A1 0.073 5.678 eV
▸ S8 B1 0.078 5.717 eV
▸ S9 B1 0.001 5.968 eV
▸ S10 B1 0.001 6.423 eV
▸ S11 A1 0.053 6.437 eV
▸ S12 A1 0.014 6.491 eV
▸ S13 B1 0.001 6.704 eV
▸ S14 A1 0.151 6.798 eV
▸ S15 B1 0.237 6.891 eV
▸ S16 A1 0.386 7.052 eV
▸ S17 B1 0.056 7.062 eV
▸ S18 A2 0.000 7.161 eV
▸ S19 B2 0.001 7.183 eV
▸ S20 A2 0.000 7.186 eV
▸ S21 B1 0.319 7.192 eV
▸ S22 B2 0.000 7.200 eV
▸ S23 A1 0.024 7.265 eV
▸ S24 A2 0.000 7.271 eV
▸ S25 B2 0.004 7.274 eV
▸ S26 A2 0.000 7.328 eV
▸ S27 B2 0.000 7.340 eV
▸ S28 A1 0.204 7.352 eV
▸ S29 A2 0.000 7.363 eV
▸ S30 B1 0.342 7.391 eV
▸ S31 A2 0.000 7.409 eV
▸ S32 B1 0.263 7.483 eV
▸ S33 A1 0.000 7.517 eV
▸ S34 B2 0.003 7.523 eV
▸ S35 B2 0.008 7.543 eV
▸ S36 A2 0.000 7.581 eV
▸ S37 A1 0.516 7.745 eV
▸ S38 B2 0.004 7.757 eV
▸ S39 B1 0.584 7.877 eV
▸ S40 B2 0.002 7.911 eV
▸ S41 A1 0.147 7.933 eV
▸ S42 A2 0.000 7.939 eV
▸ S43 A2 0.000 8.040 eV
▸ S44 B2 0.000 8.067 eV
▸ S45 A2 0.000 8.085 eV
▸ S46 B2 0.001 8.095 eV
▸ S47 B2 0.000 8.152 eV
▸ S48 A2 0.000 8.190 eV
▸ S49 A2 0.000 8.222 eV
▸ S50 B2 0.000 8.257 eV
▸ S51 B2 0.000 8.284 eV
▸ S52 B1 0.000 8.351 eV
▸ S53 A1 0.037 8.392 eV
▸ S54 A2 0.000 8.396 eV
▸ S55 A2 0.000 8.406 eV
▸ S56 A2 0.000 8.450 eV
▸ S57 B2 0.000 8.462 eV
▸ S58 B2 0.000 8.574 eV
▸ S59 A1 0.018 8.663 eV
▸ S60 B1 0.016 8.710 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -20988.53

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:50:43

Legacy ID None

System

Full Name 2,7-Dimethyltriphenylene

Short Name 2,7-dimethyltriphenylene

Formula C20H16

Mass 256.3 u

Point Group C2v

Orientation xz

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
1270 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM