Published April 29, 2026
| Version v1.0
Dataset
Open
WOBHUQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of WOBHUQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(32.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270100002845 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.342 |
| E(S2) SA-CASSCF / eV | 5.77 |
| E(T1) SA-CASSCF / eV | 3.38 |
| E(T2) SA-CASSCF / eV | 4.391 |
| f(S1) SA-CASSCF | 0.153676544 |
| f(S2) SA-CASSCF | 1.412064809 |
| E(S1) SC-NEVPT2 / eV | 3.951 |
| E(S2) SC-NEVPT2 / eV | 4.891 |
| E(T1) SC-NEVPT2 / eV | 3.121 |
| E(T2) SC-NEVPT2 / eV | 3.718 |
| f(S1) SC-NEVPT2 | 0.140680634 |
| f(S2) SC-NEVPT2 | 0.967027914 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WOBHUQ |
| SMILES | COc1ccc(C=CC=Nc2ccc(cc2)N(=O)=O)cc1 |
| InChI | InChI=1S/C16H14N2O3/c1-21-16-10-4-13(5-11-16)3-2-12-17-14-6-8-15(9-7-14)18(19)20/h2-12H,1H3 |
| Molecular Formula | C16 H14 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WOBHUQ&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* |