Published April 29, 2026
| Version v1.0
Dataset
Open
NIFDOW
Description
Excited state energies, ORCA output file and optimised ground state geometry of NIFDOW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(36.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807019745 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.015 |
| E(S2) SA-CASSCF / eV | 5.893 |
| E(T1) SA-CASSCF / eV | 3.26 |
| E(T2) SA-CASSCF / eV | 4.388 |
| f(S1) SA-CASSCF | 0.602988104 |
| f(S2) SA-CASSCF | 0.795670156 |
| E(S1) SC-NEVPT2 / eV | 4.078 |
| E(S2) SC-NEVPT2 / eV | 4.281 |
| E(T1) SC-NEVPT2 / eV | 2.911 |
| E(T2) SC-NEVPT2 / eV | 4.261 |
| f(S1) SC-NEVPT2 | 0.490314809 |
| f(S2) SC-NEVPT2 | 0.577957359 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NIFDOW |
| SMILES | CN(C)c1ccc(C=CC(=O)c2cccc(c2)N(=O)=O)cc1 |
| InChI | InChI=1S/C17H16N2O3/c1-18(2)15-9-6-13(7-10-15)8-11-17(20)14-4-3-5-16(12-14)19(21)22/h3-12H,1-2H3 |
| Molecular Formula | C17 H16 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NIFDOW&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |