Published April 29, 2026
| Version v1.0
Dataset
Open
LASHEV
Description
Excited state energies, ORCA output file and optimised ground state geometry of LASHEV. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1080/00397911.2016.1249290 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.539 |
| E(S2) SA-CASSCF / eV | 4.391 |
| E(T1) SA-CASSCF / eV | 1.438 |
| E(T2) SA-CASSCF / eV | 3.869 |
| f(S1) SA-CASSCF | 0.272604333 |
| f(S2) SA-CASSCF | 0.045721752 |
| E(S1) SC-NEVPT2 / eV | 2.716 |
| E(S2) SC-NEVPT2 / eV | 3.905 |
| E(T1) SC-NEVPT2 / eV | 1.493 |
| E(T2) SC-NEVPT2 / eV | 3.865 |
| f(S1) SC-NEVPT2 | 0.20919663 |
| f(S2) SC-NEVPT2 | 0.040656265 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LASHEV |
| SMILES | CC1=CC(=C(N1)C1=N+ (O- )c2ccccc2C1=O)C |
| InChI | InChI=1S/C14H12N2O2/c1-8-7-9(2)15-12(8)13-14(17)10-5-3-4-6-11(10)16(13)18/h3-7,15H,1-2H3 |
| Molecular Formula | C14 H12 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LASHEV&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* |