Published April 29, 2026
| Version v1.0
Dataset
Open
LINVUZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of LINVUZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo9818879 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.492 |
| E(S2) SA-CASSCF / eV | 4.653 |
| E(T1) SA-CASSCF / eV | 3.218 |
| E(T2) SA-CASSCF / eV | 4.053 |
| f(S1) SA-CASSCF | 6.83e-06 |
| f(S2) SA-CASSCF | 1.074275058 |
| E(S1) SC-NEVPT2 / eV | 3.78 |
| E(S2) SC-NEVPT2 / eV | 3.925 |
| E(T1) SC-NEVPT2 / eV | 2.779 |
| E(T2) SC-NEVPT2 / eV | 3.493 |
| f(S1) SC-NEVPT2 | 5.75e-06 |
| f(S2) SC-NEVPT2 | 0.906057893 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LINVUZ |
| SMILES | COc1ccc(cc1)C=C(C#N)N(=O)=O |
| InChI | InChI=1S/C10H8N2O3/c1-15-10-4-2-8(3-5-10)6-9(7-11)12(13)14/h2-6H,1H3 |
| Molecular Formula | C10 H8 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LINVUZ&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* |