TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1u | 0.440 | 4.014 eV |
| ▸ | S2 | B2g | 0.000 | 4.064 eV |
| ▸ | S3 | B2u | 0.059 | 4.176 eV |
| ▸ | S4 | B3u | 0.000 | 4.205 eV |
| ▸ | S5 | B1g | 0.000 | 4.488 eV |
| ▸ | S6 | Au | 0.000 | 4.676 eV |
| ▸ | S7 | B3g | 0.000 | 5.064 eV |
| ▸ | S8 | B2u | 0.039 | 5.248 eV |
| ▸ | S9 | B3g | 0.000 | 5.381 eV |
| ▸ | S10 | B3g | 0.000 | 5.642 eV |
| ▸ | S11 | Ag | 0.000 | 5.828 eV |
| ▸ | S12 | B2u | 0.938 | 6.148 eV |
| ▸ | S13 | B1g | 0.000 | 6.198 eV |
| ▸ | S14 | B2g | 0.000 | 6.213 eV |
| ▸ | S15 | Au | 0.000 | 6.344 eV |
| ▸ | S16 | Ag | 0.000 | 6.396 eV |
| ▸ | S17 | B3u | 0.000 | 6.478 eV |
| ▸ | S18 | B2g | 0.000 | 6.576 eV |
| ▸ | S19 | B1u | 0.179 | 6.643 eV |
| ▸ | S20 | B1g | 0.000 | 6.768 eV |
| ▸ | S21 | Ag | 0.000 | 6.770 eV |
| ▸ | S22 | B3u | 0.000 | 6.941 eV |
| ▸ | S23 | Au | 0.000 | 6.971 eV |
| ▸ | S24 | B3g | 0.000 | 7.008 eV |
| ▸ | S25 | B2g | 0.000 | 7.010 eV |
| ▸ | S26 | B1g | 0.000 | 7.047 eV |
| ▸ | S27 | B1u | 0.001 | 7.069 eV |
| ▸ | S28 | Ag | 0.000 | 7.069 eV |
| ▸ | S29 | Au | 0.000 | 7.294 eV |
| ▸ | S30 | B2g | 0.000 | 7.336 eV |
| ▸ | S31 | B1u | 1.055 | 7.376 eV |
| ▸ | S32 | Ag | 0.000 | 7.424 eV |
| ▸ | S33 | B1u | 0.485 | 7.441 eV |
| ▸ | S34 | B2u | 0.191 | 7.508 eV |
| ▸ | S35 | Au | 0.000 | 7.566 eV |
| ▸ | S36 | B3u | 0.000 | 7.575 eV |
| ▸ | S37 | B1g | 0.000 | 7.593 eV |
| ▸ | S38 | B3u | 0.000 | 7.717 eV |
| ▸ | S39 | Ag | 0.000 | 7.797 eV |
| ▸ | S40 | B3g | 0.000 | 7.889 eV |
| ▸ | S41 | B1u | 0.313 | 7.908 eV |
| ▸ | S42 | B2u | 0.482 | 7.932 eV |
| ▸ | S43 | B1g | 0.000 | 8.076 eV |
| ▸ | S44 | B2u | 0.083 | 8.136 eV |
| ▸ | S45 | Au | 0.000 | 8.221 eV |
| ▸ | S46 | B2u | 0.002 | 8.226 eV |
| ▸ | S47 | B3u | 0.000 | 8.323 eV |
| ▸ | S48 | Au | 0.000 | 8.478 eV |
| ▸ | S49 | B2u | 0.335 | 8.509 eV |
| ▸ | S50 | B3g | 0.000 | 8.572 eV |
| ▸ | S51 | B3u | 0.003 | 8.646 eV |
| ▸ | S52 | B2g | 0.000 | 8.658 eV |
| ▸ | S53 | B1u | 0.001 | 8.672 eV |
| ▸ | S54 | B1g | 0.000 | 8.687 eV |
| ▸ | S55 | Au | 0.000 | 8.691 eV |
| ▸ | S56 | B2u | 0.001 | 8.700 eV |
| ▸ | S57 | B2g | 0.000 | 8.737 eV |
| ▸ | S58 | B1u | 0.000 | 8.752 eV |
| ▸ | S59 | Au | 0.000 | 8.763 eV |
| ▸ | S60 | Ag | 0.000 | 8.777 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25775.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:29:17
Added 2026-09-10 21:07:19
Legacy ID None
System
Full Name naphthalenetetracarboxylic-diimide
Short Name NTCDI
PubChem CID 79771
Formula C14H6N2O4
Mass 266.2 u
Point Group D2h
Orientation zy
Aliases
6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
BENZO(LMN)[3,8]PHENANTHROLINE-1,3,6,8(2H,7H)-TETRONE
benzo[lmn][3,8]phenanthroline-1,3,6,8 (2h,7h)-tetraone
benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
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 |
|---|---|---|---|---|---|---|---|
| 774 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 989 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1617 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix