Published April 29, 2026
| Version v1.0
Dataset
Open
IZANEC
Description
Excited state energies, ORCA output file and optimised ground state geometry of IZANEC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536804018008 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.473 |
| E(S2) SA-CASSCF / eV | 5.677 |
| E(T1) SA-CASSCF / eV | 3.347 |
| E(T2) SA-CASSCF / eV | 3.883 |
| f(S1) SA-CASSCF | 0.080544244 |
| f(S2) SA-CASSCF | 1.515838568 |
| E(S1) SC-NEVPT2 / eV | 3.485 |
| E(S2) SC-NEVPT2 / eV | 3.785 |
| E(T1) SC-NEVPT2 / eV | 3.032 |
| E(T2) SC-NEVPT2 / eV | 3.435 |
| f(S1) SC-NEVPT2 | 0.068156867 |
| f(S2) SC-NEVPT2 | 0.930481582 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IZANEC |
| SMILES | COc1cccc(C=NC2=Nc3ccccc3S2)c1O |
| InChI | InChI=1S/C15H12N2O2S/c1-19-12-7-4-5-10(14(12)18)9-16-15-17-11-6-2-3-8-13(11)20-15/h2-9,18H,1H3 |
| Molecular Formula | C15 H12 N2 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IZANEC&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* |