Published April 29, 2026
| Version v1.0
Dataset
Open
QUFFUS
Description
Excited state energies, ORCA output file and optimised ground state geometry of QUFFUS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(46.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b008316j (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.05 |
| E(S2) SA-CASSCF / eV | 4.402 |
| E(T1) SA-CASSCF / eV | 2.206 |
| E(T2) SA-CASSCF / eV | 3.649 |
| f(S1) SA-CASSCF | 0.096079946 |
| f(S2) SA-CASSCF | 1.578176782 |
| E(S1) SC-NEVPT2 / eV | 2.755 |
| E(S2) SC-NEVPT2 / eV | 3.112 |
| E(T1) SC-NEVPT2 / eV | 1.856 |
| E(T2) SC-NEVPT2 / eV | 2.995 |
| f(S1) SC-NEVPT2 | 0.073832148 |
| f(S2) SC-NEVPT2 | 0.987645189 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QUFFUS |
| SMILES | OCC(O)CN1C=CC(C=C1)=CC=C1C(=O)ON=C1c1ccccc1 |
| InChI | InChI=1S/C19H18N2O4/c22-13-16(23)12-21-10-8-14(9-11-21)6-7-17-18(20-25-19(17)24)15-4-2-1-3-5-15/h1-11,16,22-23H,12-13H2 |
| Molecular Formula | C19 H18 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QUFFUS&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* |