Published April 29, 2026
| Version v1.0
Dataset
Open
DEHYUN
Description
Excited state energies, ORCA output file and optimised ground state geometry of DEHYUN. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7TC03641H (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.702 |
| E(S2) SA-CASSCF / eV | 5.963 |
| E(T1) SA-CASSCF / eV | 3.972 |
| E(T2) SA-CASSCF / eV | 4.032 |
| f(S1) SA-CASSCF | 2.133801323 |
| f(S2) SA-CASSCF | 1.024479161 |
| E(S1) SC-NEVPT2 / eV | 3.782 |
| E(S2) SC-NEVPT2 / eV | 4.188 |
| E(T1) SC-NEVPT2 / eV | 3.391 |
| E(T2) SC-NEVPT2 / eV | 3.577 |
| f(S1) SC-NEVPT2 | 1.415137358 |
| f(S2) SC-NEVPT2 | 0.719532219 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DEHYUN |
| SMILES | O=Cc1ccc(cc1)c1ccc(cc1)N(c1ccc(cc1)c1ccc(C=O)cc1)c1ccc(cc1)c1ccc(C=O)cc1 |
| InChI | InChI=1S/C39H27NO3/c41-25-28-1-7-31(8-2-28)34-13-19-37(20-14-34)40(38-21-15-35(16-22-38)32-9-3-29(26-42)4-10-32)39-23-17-36(18-24-39)33-11-5-30(27-43)6-12-33/h1-27H |
| Molecular Formula | C39 H27 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DEHYUN&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* |