5-Oxidophenazin-5-ium (C12H8N2O) - excitons of #1367

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A1 0.164 3.597 eV
▸ S2 A2 0.000 3.762 eV
▸ S3 B2 0.027 4.029 eV
▸ S4 B1 0.001 4.208 eV
▸ S5 B2 0.009 4.754 eV
▸ S6 A1 0.028 4.873 eV
▸ S7 B2 1.132 5.428 eV
▸ S8 B2 0.868 5.578 eV
▸ S9 A2 0.000 5.909 eV
▸ S10 A1 0.001 6.022 eV
▸ S11 A1 0.009 6.192 eV
▸ S12 B1 0.000 6.430 eV
▸ S13 B2 0.305 6.453 eV
▸ S14 A1 0.122 6.530 eV
▸ S15 A2 0.000 6.756 eV
▸ S16 A1 0.000 6.947 eV
▸ S17 A2 0.000 6.994 eV
▸ S18 B1 0.006 7.112 eV
▸ S19 B1 0.000 7.196 eV
▸ S20 A2 0.000 7.196 eV
▸ S21 A1 0.000 7.203 eV
▸ S22 B1 0.000 7.279 eV
▸ S23 B1 0.002 7.294 eV
▸ S24 B2 0.281 7.299 eV
▸ S25 A2 0.000 7.419 eV
▸ S26 B1 0.000 7.451 eV
▸ S27 A2 0.000 7.536 eV
▸ S28 B2 0.087 7.586 eV
▸ S29 A1 0.269 7.735 eV
▸ S30 B1 0.000 7.840 eV
▸ S31 B1 0.015 7.948 eV
▸ S32 B2 0.054 8.021 eV
▸ S33 A1 0.366 8.079 eV
▸ S34 A2 0.000 8.172 eV
▸ S35 B2 0.009 8.205 eV
▸ S36 B1 0.000 8.210 eV
▸ S37 A1 0.614 8.309 eV
▸ S38 B1 0.002 8.499 eV
▸ S39 B2 0.009 8.563 eV
▸ S40 A2 0.000 8.576 eV
▸ S41 B2 0.000 8.618 eV
▸ S42 B1 0.005 8.639 eV
▸ S43 A2 0.000 8.653 eV
▸ S44 A2 0.000 8.677 eV
▸ S45 A1 0.012 8.686 eV
▸ S46 B1 0.000 8.708 eV
▸ S47 A2 0.000 8.758 eV
▸ S48 B1 0.000 8.768 eV
▸ S49 A2 0.000 8.850 eV
▸ S50 B1 0.000 8.893 eV
▸ S51 A2 0.000 8.939 eV
▸ S52 A1 0.028 8.966 eV
▸ S53 B2 0.099 8.977 eV
▸ S54 A2 0.000 8.989 eV
▸ S55 B2 0.038 9.012 eV
▸ S56 B1 0.006 9.057 eV
▸ S57 A1 0.006 9.067 eV
▸ S58 A2 0.000 9.076 eV
▸ S59 A2 0.000 9.097 eV
▸ S60 B1 0.000 9.101 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -17587.88

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:07:50

Legacy ID None

System

Full Name 5-Oxidophenazin-5-ium

Short Name 5-oxidophenazin-5-ium

Formula C12H8N2O

Mass 196.2 u

Point Group C2v

Orientation yz

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
1367 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM