Published April 29, 2026
| Version v1.0
Dataset
Open
ZULQEE
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZULQEE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(30.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5RA08820H (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.089 |
| E(S2) SA-CASSCF / eV | 5.15 |
| E(T1) SA-CASSCF / eV | 3.071 |
| E(T2) SA-CASSCF / eV | 4.734 |
| f(S1) SA-CASSCF | 0.677667002 |
| f(S2) SA-CASSCF | 0.001521802 |
| E(S1) SC-NEVPT2 / eV | 4.018 |
| E(S2) SC-NEVPT2 / eV | 4.267 |
| E(T1) SC-NEVPT2 / eV | 3.054 |
| E(T2) SC-NEVPT2 / eV | 4.041 |
| f(S1) SC-NEVPT2 | 0.535005949 |
| f(S2) SC-NEVPT2 | 0.001260684 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZULQEE |
| SMILES | CCOC(=O)C#CC#CC1=CC2=C(CCCC2)N1C |
| InChI | InChI=1S/C16H17NO2/c1-3-19-16(18)11-7-5-9-14-12-13-8-4-6-10-15(13)17(14)2/h12H,3-4,6,8,10H2,1-2H3 |
| Molecular Formula | C16 H17 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZULQEE&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* |