Published April 29, 2026
| Version v1.0
Dataset
Open
XEFHUL
Description
Excited state energies, ORCA output file and optimised ground state geometry of XEFHUL. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/znb-2000-0910 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.705 |
| E(S2) SA-CASSCF / eV | 5.535 |
| E(T1) SA-CASSCF / eV | 3.445 |
| E(T2) SA-CASSCF / eV | 3.561 |
| f(S1) SA-CASSCF | 0.000124612 |
| f(S2) SA-CASSCF | 0.323839894 |
| E(S1) SC-NEVPT2 / eV | 3.564 |
| E(S2) SC-NEVPT2 / eV | 4.238 |
| E(T1) SC-NEVPT2 / eV | 3.372 |
| E(T2) SC-NEVPT2 / eV | 3.478 |
| f(S1) SC-NEVPT2 | 0.000119854 |
| f(S2) SC-NEVPT2 | 0.247963728 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XEFHUL |
| SMILES | S=C(NN=C(c1ccccn1)C(=NNC(=S)N1CCCCCC1)c1ccccn1)N1CCCCCC1 |
| InChI | InChI=1S/C26H34N8S2/c35-25(33-17-9-1-2-10-18-33)31-29-23(21-13-5-7-15-27-21)24(22-14-6-8-16-28-22)30-32-26(36)34-19-11-3-4-12-20-34/h5-8,13-16H,1-4,9-12,17-20H2,(H,31,35)(H,32,36) |
| Molecular Formula | C26 H34 N8 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XEFHUL&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* |