REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -1.072 eV | ||
| LUMO+2 | B | 0 | -1.739 eV | ||
| LUMO+1 | E+ | 0 | -2.397 eV | ||
| LUMO ● | E+ | 0 | -2.397 eV | ||
| HOMO ● | B | 1 | -4.923 eV | ||
| HOMO-1 | B | 1 | -5.732 eV | ||
| HOMO-2 | E+ | 1 | -6.506 eV | ||
| HOMO-3 | E+ | 1 | -6.506 eV | ||
| HOMO-4 | A | 1 | -6.863 eV | ||
| HOMO-5 | E+ | 1 | -6.897 eV |
Calculation
XC Functional B3LYP
Basis Set def2-TZVPD
Charge 0.0
Spin 0.5
Total Energy [eV] -81265.60
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:14:58
Added 2026-07-23 15:45:41
Legacy ID 318
System
Full Name Co-tetrabenzoporphyrin
Short Name CoTBP
Formula C36H20CoN4
Mass 567.5 u
Point Group
Orientation xy
Further Reading
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 |
|---|---|---|---|---|---|---|---|
| 308 | B3LYP | 6-31G* | NWChem | 0.0 | 0.5 | 312 | |
| 998 | cc-pVTZ | Orca | 0.0 | 0.5 | |||
| 313 | def2-TZVPD | NWChem | 0.0 | 0.5 | 318 |
Input File
Output File
Coefficients
Serving Binaries