Published April 29, 2026
| Version v1.0
Dataset
Open
ORERUZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of ORERUZ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s10870-011-0046-2 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.968 |
| E(S2) SA-CASSCF / eV | 4.392 |
| E(T1) SA-CASSCF / eV | 2.822 |
| E(T2) SA-CASSCF / eV | 2.991 |
| f(S1) SA-CASSCF | 0.000673723 |
| f(S2) SA-CASSCF | 0.227597632 |
| E(S1) SC-NEVPT2 / eV | 3.1 |
| E(S2) SC-NEVPT2 / eV | 3.787 |
| E(T1) SC-NEVPT2 / eV | 3.009 |
| E(T2) SC-NEVPT2 / eV | 3.126 |
| f(S1) SC-NEVPT2 | 0.00070382 |
| f(S2) SC-NEVPT2 | 0.196241687 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ORERUZ |
| SMILES | S=C(N=C1SC(CN1c1ccccc1)C#N)N(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C23H18N4S2/c24-16-21-17-26(18-10-4-1-5-11-18)23(29-21)25-22(28)27(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,17H2 |
| Molecular Formula | C23 H18 N4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ORERUZ&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* |