Published April 29, 2026
| Version v1.0
Dataset
Open
BITCOZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of BITCOZ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.orglett.8b02848 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.91 |
| E(S2) SA-CASSCF / eV | 6.104 |
| E(T1) SA-CASSCF / eV | 3.798 |
| E(T2) SA-CASSCF / eV | 4.228 |
| f(S1) SA-CASSCF | 0.091469653 |
| f(S2) SA-CASSCF | 0.116020378 |
| E(S1) SC-NEVPT2 / eV | 4.08 |
| E(S2) SC-NEVPT2 / eV | 4.46 |
| E(T1) SC-NEVPT2 / eV | 3.173 |
| E(T2) SC-NEVPT2 / eV | 3.585 |
| f(S1) SC-NEVPT2 | 0.063149823 |
| f(S2) SC-NEVPT2 | 0.084768407 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BITCOZ |
| SMILES | COc1ccc(cc1)C1=NOC2(CS(=O)(=O)C12)c1cccc2cccnc12 |
| InChI | InChI=1S/C20H16N2O4S/c1-25-15-9-7-14(8-10-15)18-19-20(26-22-18,12-27(19,23)24)16-6-2-4-13-5-3-11-21-17(13)16/h2-11,19H,12H2,1H3 |
| Molecular Formula | C20 H16 N2 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BITCOZ&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* |