TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 0.595 | 5.030 eV |
| ▸ | S2 | B3g | 0.000 | 5.108 eV |
| ▸ | S3 | Au | 0.000 | 5.530 eV |
| ▸ | S4 | B2g | 0.000 | 5.599 eV |
| ▸ | S5 | B1u | 0.000 | 5.675 eV |
| ▸ | S6 | B2u | 0.173 | 6.080 eV |
| ▸ | S7 | B1g | 0.000 | 6.196 eV |
| ▸ | S8 | B3g | 0.000 | 6.527 eV |
| ▸ | S9 | B1u | 0.005 | 6.680 eV |
| ▸ | S10 | Au | 0.000 | 6.748 eV |
| ▸ | S11 | B1u | 0.026 | 6.810 eV |
| ▸ | S12 | B2g | 0.000 | 6.831 eV |
| ▸ | S13 | Ag | 0.000 | 6.946 eV |
| ▸ | S14 | B2g | 0.000 | 7.090 eV |
| ▸ | S15 | B3g | 0.000 | 7.450 eV |
| ▸ | S16 | Au | 0.000 | 7.889 eV |
| ▸ | S17 | B2u | 0.011 | 7.977 eV |
| ▸ | S18 | B1g | 0.000 | 8.474 eV |
| ▸ | S19 | B3u | 0.329 | 8.706 eV |
| ▸ | S20 | Ag | 0.000 | 8.798 eV |
| ▸ | S21 | B1u | 0.023 | 8.825 eV |
| ▸ | S22 | B3g | 0.000 | 8.858 eV |
| ▸ | S23 | B2g | 0.000 | 9.006 eV |
| ▸ | S24 | B3u | 0.018 | 9.205 eV |
| ▸ | S25 | B1u | 0.000 | 9.243 eV |
| ▸ | S26 | B2g | 0.000 | 9.245 eV |
| ▸ | S27 | B1g | 0.000 | 9.261 eV |
| ▸ | S28 | B2u | 0.001 | 9.293 eV |
| ▸ | S29 | Ag | 0.000 | 9.378 eV |
| ▸ | S30 | B3u | 0.049 | 9.406 eV |
| ▸ | S31 | Au | 0.000 | 9.491 eV |
| ▸ | S32 | B1u | 0.000 | 9.566 eV |
| ▸ | S33 | B3g | 0.000 | 9.569 eV |
| ▸ | S34 | B1g | 0.000 | 9.644 eV |
| ▸ | S35 | B2u | 0.025 | 9.774 eV |
| ▸ | S36 | B3g | 0.000 | 9.841 eV |
| ▸ | S37 | Au | 0.000 | 9.851 eV |
| ▸ | S38 | B3u | 0.111 | 10.057 eV |
| ▸ | S39 | B2u | 0.830 | 10.105 eV |
| ▸ | S40 | B2g | 0.000 | 10.110 eV |
| ▸ | S41 | B1g | 0.000 | 10.223 eV |
| ▸ | S42 | Ag | 0.000 | 10.234 eV |
| ▸ | S43 | B3u | 0.036 | 10.301 eV |
| ▸ | S44 | B3g | 0.000 | 10.329 eV |
| ▸ | S45 | Au | 0.000 | 10.459 eV |
| ▸ | S46 | Ag | 0.000 | 10.561 eV |
| ▸ | S47 | B1g | 0.000 | 10.571 eV |
| ▸ | S48 | B2g | 0.000 | 10.580 eV |
| ▸ | S49 | Ag | 0.000 | 10.610 eV |
| ▸ | S50 | B3g | 0.000 | 10.628 eV |
| ▸ | S51 | B2g | 0.000 | 10.658 eV |
| ▸ | S52 | B1u | 0.084 | 10.698 eV |
| ▸ | S53 | B1g | 0.000 | 10.725 eV |
| ▸ | S54 | Au | 0.000 | 10.766 eV |
| ▸ | S55 | B2u | 0.332 | 10.778 eV |
| ▸ | S56 | B3g | 0.000 | 10.785 eV |
| ▸ | S57 | B2u | 0.454 | 10.814 eV |
| ▸ | S58 | B1g | 0.000 | 10.818 eV |
| ▸ | S59 | B1u | 0.002 | 10.868 eV |
| ▸ | S60 | B3u | 0.044 | 10.943 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -12165.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:04:58
Added 2026-09-10 21:08:55
Legacy ID None
System
Full Name Tetracyanoethylene
Short Name TCNE
PubChem CID 12635
Formula C6N4
Mass 128.1 u
Point Group D2h
Orientation xy
Aliases
(NC)2CC(CN)2
Ethene, tetracyano-
Ethylene, tetracyano-
TCNE cpd
Tetracyanoethene
Tetrakyanethylen
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 |
|---|---|---|---|---|---|---|---|
| 449 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 460 | |
| 991 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1625 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 620 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 633 | |
| 659 | 6-31G* | NWChem | 0.0 | 0.0 | 674 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix