Published April 29, 2026
| Version v1.0
Dataset
Open
RUSDIU
Description
Excited state energies, ORCA output file and optimised ground state geometry of RUSDIU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(28.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2053229615014205 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.131 |
| E(S2) SA-CASSCF / eV | 5.701 |
| E(T1) SA-CASSCF / eV | 3.249 |
| E(T2) SA-CASSCF / eV | 3.412 |
| f(S1) SA-CASSCF | 0.406988348 |
| f(S2) SA-CASSCF | 0.753122506 |
| E(S1) SC-NEVPT2 / eV | 4.006 |
| E(S2) SC-NEVPT2 / eV | 4.439 |
| E(T1) SC-NEVPT2 / eV | 3.03 |
| E(T2) SC-NEVPT2 / eV | 3.552 |
| f(S1) SC-NEVPT2 | 0.352131308 |
| f(S2) SC-NEVPT2 | 0.529226877 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RUSDIU |
| SMILES | CN(C)c1ccc(C=CC(=O)C2=CC=C(Cl)S2)cc1 |
| InChI | InChI=1S/C15H14ClNOS/c1-17(2)12-6-3-11(4-7-12)5-8-13(18)14-9-10-15(16)19-14/h3-10H,1-2H3 |
| Molecular Formula | C15 H14 Cl1 N1 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RUSDIU&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* |