Published April 29, 2026
| Version v1.0
Dataset
Open
NUDHIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of NUDHIE. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b822009n (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.712 |
| E(S2) SA-CASSCF / eV | 6.784 |
| E(T1) SA-CASSCF / eV | 3.695 |
| E(T2) SA-CASSCF / eV | 3.951 |
| f(S1) SA-CASSCF | 0.00024498 |
| f(S2) SA-CASSCF | 0.064686823 |
| E(S1) SC-NEVPT2 / eV | 2.326 |
| E(S2) SC-NEVPT2 / eV | 4.776 |
| E(T1) SC-NEVPT2 / eV | 2.207 |
| E(T2) SC-NEVPT2 / eV | 3.293 |
| f(S1) SC-NEVPT2 | 0.000120922 |
| f(S2) SC-NEVPT2 | 0.045537865 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NUDHIE |
| SMILES | CC(N1CC2=C(C1)SC(S2)=C1SC2=C(CN(C2)C(C)c2ccccc2)S1)c1ccccc1 |
| InChI | InChI=1S/C26H26N2S4/c1-17(19-9-5-3-6-10-19)27-13-21-22(14-27)30-25(29-21)26-31-23-15-28(16-24(23)32-26)18(2)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3 |
| Molecular Formula | C26 H26 N2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NUDHIE&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* |