Published April 29, 2026
| Version v1.0
Dataset
Open
XARHEE
Description
Excited state energies, ORCA output file and optimised ground state geometry of XARHEE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja051755e (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.613 |
| E(S2) SA-CASSCF / eV | 5.873 |
| E(T1) SA-CASSCF / eV | 3.508 |
| E(T2) SA-CASSCF / eV | 3.579 |
| f(S1) SA-CASSCF | 0.029431537 |
| f(S2) SA-CASSCF | 0.01397763 |
| E(S1) SC-NEVPT2 / eV | 5.348 |
| E(S2) SC-NEVPT2 / eV | 5.649 |
| E(T1) SC-NEVPT2 / eV | 3.611 |
| E(T2) SC-NEVPT2 / eV | 3.681 |
| f(S1) SC-NEVPT2 | 0.028046681 |
| f(S2) SC-NEVPT2 | 0.013445335 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XARHEE |
| SMILES | S1C(Sc2cc3ccccc3cc12)=C1Sc2cc3ccccc3cc2S1 |
| InChI | InChI=1S/C22H12S4/c1-2-6-14-10-18-17(9-13(14)5-1)23-21(24-18)22-25-19-11-15-7-3-4-8-16(15)12-20(19)26-22/h1-12H |
| Molecular Formula | C22 H12 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XARHEE&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* |