Published April 29, 2026
| Version v1.0
Dataset
Open
TUDHIL
Description
Excited state energies, ORCA output file and optimised ground state geometry of TUDHIL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(57.8 MB)
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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 | 5.182 |
| E(S2) SA-CASSCF / eV | 5.934 |
| E(T1) SA-CASSCF / eV | 2.854 |
| E(T2) SA-CASSCF / eV | 3.911 |
| f(S1) SA-CASSCF | 1.160277625 |
| f(S2) SA-CASSCF | 0.223120123 |
| E(S1) SC-NEVPT2 / eV | 2.999 |
| E(S2) SC-NEVPT2 / eV | 5.251 |
| E(T1) SC-NEVPT2 / eV | 2.728 |
| E(T2) SC-NEVPT2 / eV | 3.997 |
| f(S1) SC-NEVPT2 | 0.671567129 |
| f(S2) SC-NEVPT2 | 0.197461952 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TUDHIL |
| SMILES | O=C(C=Cc1ccc(cc1)N(c1ccccc1)c1ccccc1)C1=CC=CS1 |
| InChI | InChI=1S/C25H19NOS/c27-24(25-12-7-19-28-25)18-15-20-13-16-23(17-14-20)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-19H |
| Molecular Formula | C25 H19 N1 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TUDHIL&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* |