NMR Calculation Results
Spectra
Calculation Details
- Preset
- pbe0
- Solvent
- CDCl3
- Functional
- pbe0
- Basis set
- 6-311+G(2d,p)
- SMILES
- OC1=CC=C(C2=NC3=CC=CC=C3C3=C2NC=C3)C=C1
Ensemble Summary
- Conformers used
- -
- Total generated
- -
- Method
- -
- Temperature
- -
- Energy range
- -
Top contributors
| Conformer | Population | Rel. E |
|---|
Computation Metrics
- Wall time
- -
- CPU time
- -
- MPI processes
- -
- Memory
- -
Step breakdown
| Step | Duration |
|---|
Conformer Analysis
No per-conformer timing recorded.
Optimization
NMR shielding
Detailed breakdown
| Conf. | Opt. | Steps | NMR | Total |
|---|
