Published April 29, 2026
| Version v1.0
Dataset
Open
XETQAP
Description
Excited state energies, ORCA output file and optimised ground state geometry of XETQAP. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270106041114 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.925 |
| E(S2) SA-CASSCF / eV | 6.35 |
| E(T1) SA-CASSCF / eV | 3.552 |
| E(T2) SA-CASSCF / eV | 3.727 |
| f(S1) SA-CASSCF | 0.017177444 |
| f(S2) SA-CASSCF | 0.120509571 |
| E(S1) SC-NEVPT2 / eV | 3.534 |
| E(S2) SC-NEVPT2 / eV | 4.05 |
| E(T1) SC-NEVPT2 / eV | 3.455 |
| E(T2) SC-NEVPT2 / eV | 3.47 |
| f(S1) SC-NEVPT2 | 0.012326957 |
| f(S2) SC-NEVPT2 | 0.076863736 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XETQAP |
| SMILES | N#CCCSC1=C2SCCCCCCCCCCSC3=C(SCCC#N)SC(=C(S2)S1)S3 |
| InChI | InChI=1S/C22H28N2S8/c23-11-9-15-27-19-17-25-13-7-5-3-1-2-4-6-8-14-26-18-20(28-16-10-12-24)32-22(30-18)21(29-17)31-19/h1-10,13-16H2 |
| Molecular Formula | C22 H28 N2 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XETQAP&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* |