Published April 29, 2026
| Version v1.0
Dataset
Open
WAZJIQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of WAZJIQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(100.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jp994269k (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.472 |
| E(S2) SA-CASSCF / eV | 6.133 |
| E(T1) SA-CASSCF / eV | 3.094 |
| E(T2) SA-CASSCF / eV | 5.447 |
| f(S1) SA-CASSCF | 1.019450158 |
| f(S2) SA-CASSCF | 0.000586265 |
| E(S1) SC-NEVPT2 / eV | 3.216 |
| E(S2) SC-NEVPT2 / eV | 5.762 |
| E(T1) SC-NEVPT2 / eV | 2.896 |
| E(T2) SC-NEVPT2 / eV | 5.371 |
| f(S1) SC-NEVPT2 | 0.599130266 |
| f(S2) SC-NEVPT2 | 0.000550797 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WAZJIQ |
| SMILES | O=C(C=Cc1ccc(cc1)N1CCSCCSCCSCCSCC1)C1=Nc2ccccc2S1 |
| InChI | InChI=1S/C26H30N2OS5/c29-24(26-27-23-3-1-2-4-25(23)34-26)10-7-21-5-8-22(9-6-21)28-11-13-30-15-17-32-19-20-33-18-16-31-14-12-28/h1-10H,11-20H2 |
| Molecular Formula | C26 H30 N2 O1 S5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WAZJIQ&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* |