2,3-Dimethylphenazine (C14H12N2) - excitons of #1258

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2 0.002 3.511 eV
▸ S2 B1 0.062 3.849 eV
▸ S3 A1 0.245 4.136 eV
▸ S4 B1 0.002 4.808 eV
▸ S5 A2 0.000 5.227 eV
▸ S6 A2 0.000 5.342 eV
▸ S7 A1 2.801 5.861 eV
▸ S8 A1 0.018 5.918 eV
▸ S9 B1 0.061 6.174 eV
▸ S10 B1 0.000 6.269 eV
▸ S11 B2 0.000 6.349 eV
▸ S12 B2 0.006 6.649 eV
▸ S13 B1 0.287 6.681 eV
▸ S14 A1 0.005 6.705 eV
▸ S15 A2 0.000 6.797 eV
▸ S16 A1 0.305 6.900 eV
▸ S17 B2 0.000 6.917 eV
▸ S18 A2 0.000 7.164 eV
▸ S19 B2 0.000 7.242 eV
▸ S20 B2 0.003 7.355 eV
▸ S21 B1 0.008 7.381 eV
▸ S22 A1 0.000 7.485 eV
▸ S23 A2 0.000 7.518 eV
▸ S24 B2 0.000 7.685 eV
▸ S25 A2 0.000 7.717 eV
▸ S26 B1 0.070 7.804 eV
▸ S27 A1 0.047 7.839 eV
▸ S28 B2 0.011 7.872 eV
▸ S29 A2 0.000 7.916 eV
▸ S30 A2 0.000 7.967 eV
▸ S31 B1 0.353 8.012 eV
▸ S32 A2 0.000 8.078 eV
▸ S33 B2 0.007 8.158 eV
▸ S34 A1 0.000 8.185 eV
▸ S35 B1 0.080 8.217 eV
▸ S36 A2 0.000 8.269 eV
▸ S37 B2 0.002 8.274 eV
▸ S38 B2 0.001 8.390 eV
▸ S39 A1 0.007 8.401 eV
▸ S40 B1 0.000 8.403 eV
▸ S41 B2 0.000 8.436 eV
▸ S42 A2 0.000 8.522 eV
▸ S43 B2 0.001 8.541 eV
▸ S44 A2 0.000 8.617 eV
▸ S45 A1 0.035 8.671 eV
▸ S46 A2 0.000 8.674 eV
▸ S47 A2 0.000 8.692 eV
▸ S48 B1 0.007 8.766 eV
▸ S49 A2 0.000 8.831 eV
▸ S50 A1 0.002 8.842 eV
▸ S51 A2 0.000 8.865 eV
▸ S52 B1 0.288 8.902 eV
▸ S53 A1 0.012 8.904 eV
▸ S54 B2 0.001 8.908 eV
▸ S55 A1 0.001 9.040 eV
▸ S56 A2 0.000 9.064 eV
▸ S57 A2 0.000 9.069 eV
▸ S58 B2 0.000 9.075 eV
▸ S59 A2 0.000 9.111 eV
▸ S60 B2 0.000 9.112 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -17681.30

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:48:37

Legacy ID None

System

Full Name 2,3-Dimethylphenazine

Short Name 2,3-dimethylphenazine

Formula C14H12N2

Mass 208.3 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
1258 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM