Published April 29, 2026
| Version v1.0
Dataset
Open
BIHVUK
Description
Excited state energies, ORCA output file and optimised ground state geometry of BIHVUK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536804026145 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.582 |
| E(S2) SA-CASSCF / eV | 4.93 |
| E(T1) SA-CASSCF / eV | 3.946 |
| E(T2) SA-CASSCF / eV | 4.024 |
| f(S1) SA-CASSCF | 2.1e-08 |
| f(S2) SA-CASSCF | 1.127454211 |
| E(S1) SC-NEVPT2 / eV | 3.579 |
| E(S2) SC-NEVPT2 / eV | 4.058 |
| E(T1) SC-NEVPT2 / eV | 3.287 |
| E(T2) SC-NEVPT2 / eV | 3.621 |
| f(S1) SC-NEVPT2 | 1.7e-08 |
| f(S2) SC-NEVPT2 | 0.928018007 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BIHVUK |
| SMILES | COc1ccc(C=NNc2ccc(cc2)N(=O)=O)cc1OC |
| InChI | InChI=1S/C15H15N3O4/c1-21-14-8-3-11(9-15(14)22-2)10-16-17-12-4-6-13(7-5-12)18(19)20/h3-10,17H,1-2H3 |
| Molecular Formula | C15 H15 N3 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BIHVUK&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* |