Published April 29, 2026
| Version v1.0
Dataset
Open
TUDHOR
Description
Excited state energies, ORCA output file and optimised ground state geometry of TUDHOR. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5TC00716J (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.362 |
| E(S2) SA-CASSCF / eV | 5.824 |
| E(T1) SA-CASSCF / eV | 3.279 |
| E(T2) SA-CASSCF / eV | 3.901 |
| f(S1) SA-CASSCF | 0.723812971 |
| f(S2) SA-CASSCF | 0.503791302 |
| E(S1) SC-NEVPT2 / eV | 3.481 |
| E(S2) SC-NEVPT2 / eV | 3.964 |
| E(T1) SC-NEVPT2 / eV | 3.124 |
| E(T2) SC-NEVPT2 / eV | 3.96 |
| f(S1) SC-NEVPT2 | 0.469954175 |
| f(S2) SC-NEVPT2 | 0.342827483 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TUDHOR |
| SMILES | CCOc1ccc(cc1)N(c1ccc(OCC)cc1)c1ccc(C=CC(=O)C2=CC=CS2)cc1 |
| InChI | InChI=1S/C29H27NO3S/c1-3-32-26-16-12-24(13-17-26)30(25-14-18-27(19-15-25)33-4-2)23-10-7-22(8-11-23)9-20-28(31)29-6-5-21-34-29/h5-21H,3-4H2,1-2H3 |
| Molecular Formula | C29 H27 N1 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TUDHOR&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* |