Published April 29, 2026
| Version v1.0
Dataset
Open
QIWMUG
Description
Excited state energies, ORCA output file and optimised ground state geometry of QIWMUG. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2013.12.115 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.195 |
| E(S2) SA-CASSCF / eV | 5.862 |
| E(T1) SA-CASSCF / eV | 3.419 |
| E(T2) SA-CASSCF / eV | 3.677 |
| f(S1) SA-CASSCF | 0.002016693 |
| f(S2) SA-CASSCF | 1.235065742 |
| E(S1) SC-NEVPT2 / eV | 3.794 |
| E(S2) SC-NEVPT2 / eV | 4.021 |
| E(T1) SC-NEVPT2 / eV | 3.199 |
| E(T2) SC-NEVPT2 / eV | 3.699 |
| f(S1) SC-NEVPT2 | 0.00147298 |
| f(S2) SC-NEVPT2 | 0.847132549 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QIWMUG |
| SMILES | COc1ccc2c(OC3=C2C2(OC(=O)C(=C2c2ccccc2)c2ccccc2)Oc2cc(OC)ccc32)c1 |
| InChI | InChI=1S/C32H22O6/c1-34-21-13-15-23-25(17-21)36-30-24-16-14-22(35-2)18-26(24)37-32(29(23)30)28(20-11-7-4-8-12-20)27(31(33)38-32)19-9-5-3-6-10-19/h3-18H,1-2H3 |
| Molecular Formula | C32 H22 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QIWMUG&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* |