Published April 29, 2026
| Version v1.0
Dataset
Open
HESMEY
Description
Excited state energies, ORCA output file and optimised ground state geometry of HESMEY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(58.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536806042085 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.162 |
| E(S2) SA-CASSCF / eV | 5.356 |
| E(T1) SA-CASSCF / eV | 2.747 |
| E(T2) SA-CASSCF / eV | 3.274 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 2.532234801 |
| E(S1) SC-NEVPT2 / eV | 3.158 |
| E(S2) SC-NEVPT2 / eV | 4.643 |
| E(T1) SC-NEVPT2 / eV | 2.586 |
| E(T2) SC-NEVPT2 / eV | 3.199 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 1.492904954 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HESMEY |
| SMILES | c1ccc(C=Cc2ccc(cc2)c2ccc(C=Cc3ccccn3)cc2)nc1 |
| InChI | InChI=1S/C26H20N2/c1-3-19-27-25(5-1)17-11-21-7-13-23(14-8-21)24-15-9-22(10-16-24)12-18-26-6-2-4-20-28-26/h1-20H |
| Molecular Formula | C26 H20 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HESMEY&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* |