Published April 29, 2026
| Version v1.0
Dataset
Open
HICZEB
Description
Excited state energies, ORCA output file and optimised ground state geometry of HICZEB. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.orglett.8b01667 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.491 |
| E(S2) SA-CASSCF / eV | 5.553 |
| E(T1) SA-CASSCF / eV | 3.315 |
| E(T2) SA-CASSCF / eV | 3.691 |
| f(S1) SA-CASSCF | 0.327120469 |
| f(S2) SA-CASSCF | 1.60512654 |
| E(S1) SC-NEVPT2 / eV | 3.004 |
| E(S2) SC-NEVPT2 / eV | 3.201 |
| E(T1) SC-NEVPT2 / eV | 2.957 |
| E(T2) SC-NEVPT2 / eV | 3.298 |
| f(S1) SC-NEVPT2 | 0.218775432 |
| f(S2) SC-NEVPT2 | 0.925202033 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HICZEB |
| SMILES | CC1C=CC(=CC1c1ccc(Br)cc1)C=NNc1ccc(cc1N(=O)=O)N(=O)=O |
| InChI | InChI=1S/C20H17BrN4O4/c1-13-2-3-14(10-18(13)15-4-6-16(21)7-5-15)12-22-23-19-9-8-17(24(26)27)11-20(19)25(28)29/h2-13,18,23H,1H3 |
| Molecular Formula | C20 H17 Br1 N4 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HICZEB&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* |