Published April 29, 2026
| Version v1.0
Dataset
Open
NUDHUQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of NUDHUQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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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 | 4.38 |
| E(S2) SA-CASSCF / eV | 6.161 |
| E(T1) SA-CASSCF / eV | 3.669 |
| E(T2) SA-CASSCF / eV | 4.132 |
| f(S1) SA-CASSCF | 0.001171048 |
| f(S2) SA-CASSCF | 0.003568029 |
| E(S1) SC-NEVPT2 / eV | 2.486 |
| E(S2) SC-NEVPT2 / eV | 6.074 |
| E(T1) SC-NEVPT2 / eV | 2.328 |
| E(T2) SC-NEVPT2 / eV | 3.79 |
| f(S1) SC-NEVPT2 | 0.000664728 |
| f(S2) SC-NEVPT2 | 0.00351789 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NUDHUQ |
| SMILES | CC(N1CC2=C(C1)SC(S2)=C1SC2=C(CN(C2)C(C)c2cccc3ccccc23)S1)c1cccc2ccccc12 |
| InChI | InChI=1S/C34H30N2S4/c1-21(25-15-7-11-23-9-3-5-13-27(23)25)35-17-29-30(18-35)38-33(37-29)34-39-31-19-36(20-32(31)40-34)22(2)26-16-8-12-24-10-4-6-14-28(24)26/h3-16,21-22H,17-20H2,1-2H3 |
| Molecular Formula | C34 H30 N2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NUDHUQ&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* |