Published April 29, 2026
| Version v1.0
Dataset
Open
TELJEB
Description
Excited state energies, ORCA output file and optimised ground state geometry of TELJEB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(13.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jm300150t (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.754 |
| E(S2) SA-CASSCF / eV | 4.884 |
| E(T1) SA-CASSCF / eV | 2.616 |
| E(T2) SA-CASSCF / eV | 2.771 |
| f(S1) SA-CASSCF | 0.001560887 |
| f(S2) SA-CASSCF | 0.403247985 |
| E(S1) SC-NEVPT2 / eV | 2.758 |
| E(S2) SC-NEVPT2 / eV | 3.953 |
| E(T1) SC-NEVPT2 / eV | 2.643 |
| E(T2) SC-NEVPT2 / eV | 2.907 |
| f(S1) SC-NEVPT2 | 0.001563379 |
| f(S2) SC-NEVPT2 | 0.326319534 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TELJEB |
| SMILES | OCCNC(=Se )c1ccccc1 |
| InChI | InChI=1S/C9H11NOSe/c11-7-6-10-9(12)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,10,12) |
| Molecular Formula | C9 H11 N1 O1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TELJEB&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* |