REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3g | 0 | -1.923 eV | ||
| LUMO+2 | B1u | 0 | -2.459 eV | ||
| LUMO+1 | Au | 0 | -2.931 eV | ||
| LUMO ● | B2g | 0 | -4.152 eV | ||
| HOMO ● | Au | 2 | -5.753 eV | ||
| HOMO-1 | B2g | 2 | -7.022 eV | ||
| HOMO-2 | B3g | 2 | -7.531 eV | ||
| HOMO-3 | B1u | 2 | -7.631 eV | ||
| HOMO-4 | B3u | 2 | -7.702 eV | ||
| HOMO-5 | B1g | 2 | -7.704 eV |
Calculation
XC Functional HSE06
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -47697.69
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:28:58
Added 2026-07-23 15:45:18
Legacy ID 283
System
Full Name Terrylene-tetracarboxylic-dianhydride
Short Name TTCDA
PubChem CID 59464606
Formula C34H12O6
Mass 516.5 u
Point Group D2h
Orientation yx
Aliases 7,22-dioxadecacyclo[14.14.2.2^{2,5}.2^{17,20}.0^{3,12}.0^{4,9}.0^{13,31}.0^{18,27}.0^{19,24}.0^{28,32}]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 276 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 277 | |
| 773 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 898 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1058 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 282 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 283 | |
| 279 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 280 |
Input File
Output File
Coefficients
Serving Binaries