Published April 29, 2026
| Version v1.0
Dataset
Open
HISBIV
Description
Excited state energies, ORCA output file and optimised ground state geometry of HISBIV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807058734 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.22 |
| E(S2) SA-CASSCF / eV | 5.338 |
| E(T1) SA-CASSCF / eV | 3.482 |
| E(T2) SA-CASSCF / eV | 4.109 |
| f(S1) SA-CASSCF | 0.087010934 |
| f(S2) SA-CASSCF | 0.086728728 |
| E(S1) SC-NEVPT2 / eV | 4.436 |
| E(S2) SC-NEVPT2 / eV | 4.867 |
| E(T1) SC-NEVPT2 / eV | 3.241 |
| E(T2) SC-NEVPT2 / eV | 3.805 |
| f(S1) SC-NEVPT2 | 0.073945612 |
| f(S2) SC-NEVPT2 | 0.07907427 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HISBIV |
| SMILES | CCN(CC)c1ccc(C=Nc2ccc(C)c(c2)N(=O)=O)c(O)c1 |
| InChI | InChI=1S/C18H21N3O3/c1-4-20(5-2)16-9-7-14(18(22)11-16)12-19-15-8-6-13(3)17(10-15)21(23)24/h6-12,22H,4-5H2,1-3H3 |
| Molecular Formula | C18 H21 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HISBIV&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* |