Published April 29, 2026
| Version v1.0
Dataset
Open
HITTUA
Description
Excited state energies, ORCA output file and optimised ground state geometry of HITTUA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cm070956+ (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.527 |
| E(S2) SA-CASSCF / eV | 5.453 |
| E(T1) SA-CASSCF / eV | 4.084 |
| E(T2) SA-CASSCF / eV | 4.488 |
| f(S1) SA-CASSCF | 0.055735873 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 2.749 |
| E(S2) SC-NEVPT2 / eV | 3.63 |
| E(T1) SC-NEVPT2 / eV | 2.533 |
| E(T2) SC-NEVPT2 / eV | 4.503 |
| f(S1) SC-NEVPT2 | 0.033841301 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HITTUA |
| SMILES | CCCCCCCCN1C=C2SC(SC2=C1)=C1SC2=CN(CCCCCCCC)C=C2S1 |
| InChI | InChI=1S/C26H38N2S4/c1-3-5-7-9-11-13-15-27-17-21-22(18-27)30-25(29-21)26-31-23-19-28(20-24(23)32-26)16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3 |
| Molecular Formula | C26 H38 N2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HITTUA&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* |