Published April 29, 2026
| Version v1.0
Dataset
Open
NUHNAH
Description
Excited state energies, ORCA output file and optimised ground state geometry of NUHNAH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5RA02908B (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.035 |
| E(S2) SA-CASSCF / eV | 4.656 |
| E(T1) SA-CASSCF / eV | 2.41 |
| E(T2) SA-CASSCF / eV | 3.813 |
| f(S1) SA-CASSCF | 0.989390998 |
| f(S2) SA-CASSCF | 0.552806274 |
| E(S1) SC-NEVPT2 / eV | 3.014 |
| E(S2) SC-NEVPT2 / eV | 3.512 |
| E(T1) SC-NEVPT2 / eV | 2.187 |
| E(T2) SC-NEVPT2 / eV | 3.275 |
| f(S1) SC-NEVPT2 | 0.738988942 |
| f(S2) SC-NEVPT2 | 0.416942739 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NUHNAH |
| SMILES | CC(C)N1c2ccccc2C(=C1C=CC=CC(=O)c1ccc(cc1)N(=O)=O)c1ccc(F)cc1 |
| InChI | InChI=1S/C28H23FN2O3/c1-19(2)30-25-8-4-3-7-24(25)28(21-11-15-22(29)16-12-21)26(30)9-5-6-10-27(32)20-13-17-23(18-14-20)31(33)34/h3-19H,1-2H3 |
| Molecular Formula | C28 H23 F1 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NUHNAH&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* |