Published April 29, 2026
| Version v1.0
Dataset
Open
BEHSOZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of BEHSOZ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201301851 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.706 |
| E(S2) SA-CASSCF / eV | 6.542 |
| E(T1) SA-CASSCF / eV | 4.237 |
| E(T2) SA-CASSCF / eV | 4.302 |
| f(S1) SA-CASSCF | 0.000348083 |
| f(S2) SA-CASSCF | 0.000268293 |
| E(S1) SC-NEVPT2 / eV | 3.277 |
| E(S2) SC-NEVPT2 / eV | 4.955 |
| E(T1) SC-NEVPT2 / eV | 3.268 |
| E(T2) SC-NEVPT2 / eV | 4.384 |
| f(S1) SC-NEVPT2 | 0.000242336 |
| f(S2) SC-NEVPT2 | 0.000203203 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BEHSOZ |
| SMILES | CC1=CN=C(S1)N(N1C(=O)c2ccccc2C1=O)C1=NC=C(C)S1 |
| InChI | InChI=1S/C16H12N4O2S2/c1-9-7-17-15(23-9)20(16-18-8-10(2)24-16)19-13(21)11-5-3-4-6-12(11)14(19)22/h3-8H,1-2H3 |
| Molecular Formula | C16 H12 N4 O2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BEHSOZ&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* |