Published April 29, 2026
| Version v1.0
Dataset
Open
QOGZIW
Description
Excited state energies, ORCA output file and optimised ground state geometry of QOGZIW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(30.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.3987/COM-07-S(W)6 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.454 |
| E(S2) SA-CASSCF / eV | 5.873 |
| E(T1) SA-CASSCF / eV | 3.013 |
| E(T2) SA-CASSCF / eV | 3.941 |
| f(S1) SA-CASSCF | 0.121900034 |
| f(S2) SA-CASSCF | 0.936768435 |
| E(S1) SC-NEVPT2 / eV | 3.88 |
| E(S2) SC-NEVPT2 / eV | 4.122 |
| E(T1) SC-NEVPT2 / eV | 3.055 |
| E(T2) SC-NEVPT2 / eV | 3.829 |
| f(S1) SC-NEVPT2 | 0.092112327 |
| f(S2) SC-NEVPT2 | 0.618919171 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QOGZIW |
| SMILES | CN(C)C=C1OC(=NC1=O)C1=Cc2ccccc2N1C |
| InChI | InChI=1S/C15H15N3O2/c1-17(2)9-13-14(19)16-15(20-13)12-8-10-6-4-5-7-11(10)18(12)3/h4-9H,1-3H3 |
| Molecular Formula | C15 H15 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QOGZIW&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* |