Published April 29, 2026
| Version v1.0
Dataset
Open
IQUWUN
Description
Excited state energies, ORCA output file and optimised ground state geometry of IQUWUN. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-0030-1259325 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.352 |
| E(S2) SA-CASSCF / eV | 5.512 |
| E(T1) SA-CASSCF / eV | 2.798 |
| E(T2) SA-CASSCF / eV | 3.537 |
| f(S1) SA-CASSCF | 0.22820577 |
| f(S2) SA-CASSCF | 0.463295432 |
| E(S1) SC-NEVPT2 / eV | 4.229 |
| E(S2) SC-NEVPT2 / eV | 4.938 |
| E(T1) SC-NEVPT2 / eV | 2.717 |
| E(T2) SC-NEVPT2 / eV | 3.566 |
| f(S1) SC-NEVPT2 | 0.210540674 |
| f(S2) SC-NEVPT2 | 0.355503693 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IQUWUN |
| SMILES | Oc1ccccc1C=NC1=C(Nc2cc(Cl)c(cc2O)N(=O)=O)c2ccccc2O1 |
| InChI | InChI=1S/C21H14ClN3O5/c22-14-9-15(18(27)10-16(14)25(28)29)24-20-13-6-2-4-8-19(13)30-21(20)23-11-12-5-1-3-7-17(12)26/h1-11,24,26-27H |
| Molecular Formula | C21 H14 Cl1 N3 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IQUWUN&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* |