Published April 29, 2026
| Version v1.0
Dataset
Open
BONZEM
Description
Excited state energies, ORCA output file and optimised ground state geometry of BONZEM. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C9TC03582F (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.418 |
| E(S2) SA-CASSCF / eV | 5.024 |
| E(T1) SA-CASSCF / eV | 4.397 |
| E(T2) SA-CASSCF / eV | 4.645 |
| f(S1) SA-CASSCF | 0.000477264 |
| f(S2) SA-CASSCF | 0.008585239 |
| E(S1) SC-NEVPT2 / eV | 3.599 |
| E(S2) SC-NEVPT2 / eV | 4.221 |
| E(T1) SC-NEVPT2 / eV | 3.609 |
| E(T2) SC-NEVPT2 / eV | 4.194 |
| f(S1) SC-NEVPT2 | 0.000388792 |
| f(S2) SC-NEVPT2 | 0.007214598 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BONZEM |
| SMILES | CC1(C)c2ccccc2N(c2ccc(cc2)S(=O)(=O)c2ccccc2)c2ccccc12 |
| InChI | InChI=1S/C27H23NO2S/c1-27(2)23-12-6-8-14-25(23)28(26-15-9-7-13-24(26)27)20-16-18-22(19-17-20)31(29,30)21-10-4-3-5-11-21/h3-19H,1-2H3 |
| Molecular Formula | C27 H23 N1 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BONZEM&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* |