Published April 29, 2026
| Version v1.0
Dataset
Open
WAJHEV
Description
Excited state energies, ORCA output file and optimised ground state geometry of WAJHEV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(21.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.inoche.2004.08.014 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 1.807 |
| E(S2) SA-CASSCF / eV | 3.703 |
| E(T1) SA-CASSCF / eV | 1.704 |
| E(T2) SA-CASSCF / eV | 1.821 |
| f(S1) SA-CASSCF | 1.9e-08 |
| f(S2) SA-CASSCF | 0.209103774 |
| E(S1) SC-NEVPT2 / eV | 2.023 |
| E(S2) SC-NEVPT2 / eV | 3.357 |
| E(T1) SC-NEVPT2 / eV | 1.909 |
| E(T2) SC-NEVPT2 / eV | 2.056 |
| f(S1) SC-NEVPT2 | 2.1e-08 |
| f(S2) SC-NEVPT2 | 0.189559605 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WAJHEV |
| SMILES | CC(C)(C)C1=C(C=Se )N2C=CC=CC2=C1 |
| InChI | InChI=1S/C13H15NSe/c1-13(2,3)11-8-10-6-4-5-7-14(10)12(11)9-15/h4-9H,1-3H3 |
| Molecular Formula | C13 H15 N1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WAJHEV&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* |