Published April 29, 2026
| Version v1.0
Dataset
Open
NOFRUX
Description
Excited state energies, ORCA output file and optimised ground state geometry of NOFRUX. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201402426 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.2 |
| E(S2) SA-CASSCF / eV | 4.642 |
| E(T1) SA-CASSCF / eV | 3.241 |
| E(T2) SA-CASSCF / eV | 3.248 |
| f(S1) SA-CASSCF | 0.098912931 |
| f(S2) SA-CASSCF | 1.048435745 |
| E(S1) SC-NEVPT2 / eV | 2.999 |
| E(S2) SC-NEVPT2 / eV | 3.083 |
| E(T1) SC-NEVPT2 / eV | 2.849 |
| E(T2) SC-NEVPT2 / eV | 2.912 |
| f(S1) SC-NEVPT2 | 0.072605492 |
| f(S2) SC-NEVPT2 | 0.677311362 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NOFRUX |
| SMILES | c1ccc(cc1)c1cc2nc3c4ccc5ccc6ccccc6c5c4c4c(ccc5ccc6ccccc6c45)c3nc2cc1c1ccccc1 |
| InChI | InChI=1S/C48H28N2/c1-3-11-29(12-4-1)39-27-41-42(28-40(39)30-13-5-2-6-14-30)50-48-38-26-24-34-22-20-32-16-8-10-18-36(32)44(34)46(38)45-37(47(48)49-41)25-23-33-21-19-31-15-7-9-17-35(31)43(33)45/h1-28H |
| Molecular Formula | C48 H28 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NOFRUX&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* |