Published April 29, 2026
| Version v1.0
Dataset
Open
XEHLEE
Description
Excited state energies, ORCA output file and optimised ground state geometry of XEHLEE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(43.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jacs.7b03433 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.859 |
| E(S2) SA-CASSCF / eV | 5.209 |
| E(T1) SA-CASSCF / eV | 3.038 |
| E(T2) SA-CASSCF / eV | 3.89 |
| f(S1) SA-CASSCF | 3.173224439 |
| f(S2) SA-CASSCF | 1.68e-07 |
| E(S1) SC-NEVPT2 / eV | 3.455 |
| E(S2) SC-NEVPT2 / eV | 3.862 |
| E(T1) SC-NEVPT2 / eV | 2.448 |
| E(T2) SC-NEVPT2 / eV | 3.225 |
| f(S1) SC-NEVPT2 | 2.256253364 |
| f(S2) SC-NEVPT2 | 1.24e-07 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XEHLEE |
| SMILES | C(C=Cc1ccc2ccccc2c1)=Cc1ccc2ccccc2c1 |
| InChI | InChI=1S/C24H18/c1(7-19-13-15-21-9-3-5-11-23(21)17-19)2-8-20-14-16-22-10-4-6-12-24(22)18-20/h1-18H |
| Molecular Formula | C24 H18 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XEHLEE&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* |