2,7-Dimethylpyrene (C18H14) - excitons of #1269

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 Au 0.003 4.015 eV
▸ S2 Au 0.336 4.205 eV
▸ S3 Ag 0.000 4.851 eV
▸ S4 Ag 0.000 5.149 eV
▸ S5 Au 0.473 5.310 eV
▸ S6 Ag 0.000 5.560 eV
▸ S7 Ag 0.000 5.823 eV
▸ S8 Au 1.955 5.867 eV
▸ S9 Ag 0.000 5.922 eV
▸ S10 Ag 0.000 6.229 eV
▸ S11 Au 0.000 6.575 eV
▸ S12 Ag 0.000 6.661 eV
▸ S13 Ag 0.000 6.700 eV
▸ S14 Ag 0.000 6.799 eV
▸ S15 Au 0.000 6.843 eV
▸ S16 Au 0.000 6.884 eV
▸ S17 Au 0.000 6.950 eV
▸ S18 Au 0.001 7.016 eV
▸ S19 Au 1.573 7.130 eV
▸ S20 Ag 0.000 7.271 eV
▸ S21 Ag 0.000 7.278 eV
▸ S22 Ag 0.000 7.415 eV
▸ S23 Ag 0.000 7.425 eV
▸ S24 Au 0.000 7.435 eV
▸ S25 Au 0.000 7.458 eV
▸ S26 Ag 0.000 7.650 eV
▸ S27 Ag 0.000 7.653 eV
▸ S28 Ag 0.000 7.670 eV
▸ S29 Ag 0.000 7.680 eV
▸ S30 Au 0.106 7.689 eV
▸ S31 Au 0.660 7.736 eV
▸ S32 Au 0.001 7.759 eV
▸ S33 Au 0.814 7.770 eV
▸ S34 Ag 0.000 7.845 eV
▸ S35 Ag 0.000 7.894 eV
▸ S36 Au 0.007 7.941 eV
▸ S37 Ag 0.000 7.958 eV
▸ S38 Ag 0.000 7.967 eV
▸ S39 Au 0.077 8.011 eV
▸ S40 Au 0.021 8.080 eV
▸ S41 Ag 0.000 8.095 eV
▸ S42 Au 0.000 8.121 eV
▸ S43 Au 0.032 8.170 eV
▸ S44 Au 0.000 8.330 eV
▸ S45 Au 0.002 8.340 eV
▸ S46 Ag 0.000 8.349 eV
▸ S47 Ag 0.000 8.434 eV
▸ S48 Au 0.156 8.454 eV
▸ S49 Ag 0.000 8.457 eV
▸ S50 Ag 0.000 8.477 eV
▸ S51 Au 0.009 8.499 eV
▸ S52 Au 0.009 8.534 eV
▸ S53 Ag 0.000 8.602 eV
▸ S54 Au 0.032 8.725 eV
▸ S55 Au 0.006 8.779 eV
▸ S56 Ag 0.000 8.815 eV
▸ S57 Ag 0.000 8.829 eV
▸ S58 Au 0.004 8.840 eV
▸ S59 Ag 0.000 8.850 eV
▸ S60 Au 0.007 8.854 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -18882.41

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 10:25:53

Added 2026-09-10 19:50:33

Legacy ID None

System

Full Name 2,7-Dimethylpyrene

Short Name 2,7-dimethylpyrene

PubChem CID 27441

Formula C18H14

Mass 230.3 u

Point Group Ci

Orientation xy

Aliases Pyrene, 2,7-dimethyl-
Pyrene, 2,7dimethyl

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
1269 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM