Published April 29, 2026
| Version v1.0
Dataset
Open
ELOPAY
Description
Excited state energies, ORCA output file and optimised ground state geometry of ELOPAY. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.cplett.2016.04.070 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.149 |
| E(S2) SA-CASSCF / eV | 5.65 |
| E(T1) SA-CASSCF / eV | 3.729 |
| E(T2) SA-CASSCF / eV | 3.823 |
| f(S1) SA-CASSCF | 0.572513963 |
| f(S2) SA-CASSCF | 0.024191747 |
| E(S1) SC-NEVPT2 / eV | 3.263 |
| E(S2) SC-NEVPT2 / eV | 5.23 |
| E(T1) SC-NEVPT2 / eV | 3.272 |
| E(T2) SC-NEVPT2 / eV | 3.594 |
| f(S1) SC-NEVPT2 | 0.36283491 |
| f(S2) SC-NEVPT2 | 0.022391149 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ELOPAY |
| SMILES | Nc1ccccc1C(=O)C=Cc1cc(Br)ccc1O |
| InChI | InChI=1S/C15H12BrNO2/c16-11-6-8-14(18)10(9-11)5-7-15(19)12-3-1-2-4-13(12)17/h1-9,18H,17H2 |
| Molecular Formula | C15 H12 Br1 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ELOPAY&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* |