Published April 29, 2026
| Version v1.0
Dataset
Open
HIVZOC
Description
Excited state energies, ORCA output file and optimised ground state geometry of HIVZOC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.2116/analscix.23.x247 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.537 |
| E(S2) SA-CASSCF / eV | 5.406 |
| E(T1) SA-CASSCF / eV | 3.337 |
| E(T2) SA-CASSCF / eV | 3.855 |
| f(S1) SA-CASSCF | 0.018371858 |
| f(S2) SA-CASSCF | 1.363143681 |
| E(S1) SC-NEVPT2 / eV | 3.624 |
| E(S2) SC-NEVPT2 / eV | 4.156 |
| E(T1) SC-NEVPT2 / eV | 3.038 |
| E(T2) SC-NEVPT2 / eV | 3.475 |
| f(S1) SC-NEVPT2 | 0.016828074 |
| f(S2) SC-NEVPT2 | 0.913979819 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HIVZOC |
| SMILES | Brc1ccc(cc1)N=NNc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C12H9BrN4O2/c13-9-1-3-10(4-2-9)14-16-15-11-5-7-12(8-6-11)17(18)19/h1-8H,(H,14,15) |
| Molecular Formula | C12 H9 Br1 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HIVZOC&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* |