Published April 29, 2026
| Version v1.0
Dataset
Open
LOBSAY
Description
Excited state energies, ORCA output file and optimised ground state geometry of LOBSAY. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2013.10.094 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.866 |
| E(S2) SA-CASSCF / eV | 5.268 |
| E(T1) SA-CASSCF / eV | 3.399 |
| E(T2) SA-CASSCF / eV | 3.718 |
| f(S1) SA-CASSCF | 0.097447532 |
| f(S2) SA-CASSCF | 0.630459361 |
| E(S1) SC-NEVPT2 / eV | 2.903 |
| E(S2) SC-NEVPT2 / eV | 4.676 |
| E(T1) SC-NEVPT2 / eV | 2.854 |
| E(T2) SC-NEVPT2 / eV | 3.588 |
| f(S1) SC-NEVPT2 | 0.073169278 |
| f(S2) SC-NEVPT2 | 0.559596202 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LOBSAY |
| SMILES | CN1C=CN(C1=Se )C(=CC#N)c1ccccc1 |
| InChI | InChI=1S/C13H11N3Se/c1-15-9-10-16(13(15)17)12(7-8-14)11-5-3-2-4-6-11/h2-7,9-10H,1H3 |
| Molecular Formula | C13 H11 N3 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LOBSAY&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* |