TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1u | 0.002 | 3.465 eV |
| ▸ | S2 | B2u | 0.076 | 3.873 eV |
| ▸ | S3 | B3u | 0.184 | 4.197 eV |
| ▸ | S4 | B1g | 0.000 | 4.822 eV |
| ▸ | S5 | B3g | 0.000 | 5.178 eV |
| ▸ | S6 | Au | 0.000 | 5.312 eV |
| ▸ | S7 | B3u | 2.538 | 5.971 eV |
| ▸ | S8 | Ag | 0.000 | 5.995 eV |
| ▸ | S9 | B2u | 0.029 | 6.279 eV |
| ▸ | S10 | B1g | 0.000 | 6.301 eV |
| ▸ | S11 | B2g | 0.000 | 6.315 eV |
| ▸ | S12 | B1u | 0.007 | 6.631 eV |
| ▸ | S13 | B2u | 0.299 | 6.768 eV |
| ▸ | S14 | Au | 0.000 | 6.780 eV |
| ▸ | S15 | B2g | 0.000 | 6.923 eV |
| ▸ | S16 | Ag | 0.000 | 6.926 eV |
| ▸ | S17 | B3u | 0.269 | 7.023 eV |
| ▸ | S18 | B2g | 0.000 | 7.214 eV |
| ▸ | S19 | B2u | 0.013 | 7.383 eV |
| ▸ | S20 | B1u | 0.004 | 7.435 eV |
| ▸ | S21 | B3g | 0.000 | 7.554 eV |
| ▸ | S22 | Ag | 0.000 | 7.576 eV |
| ▸ | S23 | Au | 0.000 | 7.594 eV |
| ▸ | S24 | B3g | 0.000 | 7.772 eV |
| ▸ | S25 | B1g | 0.000 | 7.927 eV |
| ▸ | S26 | B3g | 0.000 | 7.969 eV |
| ▸ | S27 | B3u | 0.053 | 7.976 eV |
| ▸ | S28 | B3g | 0.000 | 7.985 eV |
| ▸ | S29 | B2u | 0.573 | 8.060 eV |
| ▸ | S30 | B1u | 0.019 | 8.149 eV |
| ▸ | S31 | Au | 0.000 | 8.244 eV |
| ▸ | S32 | B2g | 0.000 | 8.273 eV |
| ▸ | S33 | Ag | 0.000 | 8.310 eV |
| ▸ | S34 | B1g | 0.000 | 8.474 eV |
| ▸ | S35 | Ag | 0.000 | 8.505 eV |
| ▸ | S36 | B1u | 0.002 | 8.511 eV |
| ▸ | S37 | B2g | 0.000 | 8.518 eV |
| ▸ | S38 | B3g | 0.000 | 8.522 eV |
| ▸ | S39 | B1u | 0.000 | 8.557 eV |
| ▸ | S40 | B2g | 0.000 | 8.589 eV |
| ▸ | S41 | B1g | 0.000 | 8.595 eV |
| ▸ | S42 | B2g | 0.000 | 8.658 eV |
| ▸ | S43 | B3g | 0.000 | 8.693 eV |
| ▸ | S44 | Au | 0.000 | 8.814 eV |
| ▸ | S45 | B3u | 0.047 | 8.919 eV |
| ▸ | S46 | Ag | 0.000 | 8.950 eV |
| ▸ | S47 | Au | 0.000 | 8.989 eV |
| ▸ | S48 | B3u | 0.006 | 9.019 eV |
| ▸ | S49 | Au | 0.000 | 9.089 eV |
| ▸ | S50 | Au | 0.000 | 9.121 eV |
| ▸ | S51 | B2u | 0.404 | 9.126 eV |
| ▸ | S52 | B3g | 0.000 | 9.136 eV |
| ▸ | S53 | B3u | 0.067 | 9.150 eV |
| ▸ | S54 | B1u | 0.001 | 9.178 eV |
| ▸ | S55 | Au | 0.000 | 9.227 eV |
| ▸ | S56 | B3g | 0.000 | 9.228 eV |
| ▸ | S57 | B2g | 0.000 | 9.239 eV |
| ▸ | S58 | B1u | 0.002 | 9.384 eV |
| ▸ | S59 | B2g | 0.000 | 9.453 eV |
| ▸ | S60 | B3g | 0.000 | 9.472 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -15541.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:13:34
Added 2026-09-10 21:38:10
Legacy ID None
System
Full Name Phenazine
Short Name phenazine
PubChem CID 4757
Formula C12H8N2
Mass 180.2 u
Point Group D2h
Orientation xy
Aliases
Acridizine
Azophenylene
Dibenzo-p-diazine
Dibenzo[b,e]pyrazine
Dibenzopyrazine
Phenazine,
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 49 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 45 | |
| 196 | 6-31G* | NWChem | -1.0 | 0.5 | 196 | ||
| 760 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 985 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1736 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 131 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 129 | |
| 90 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 87 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix