Published April 29, 2026
| Version v1.0
Dataset
Open
HACMEE
Description
Excited state energies, ORCA output file and optimised ground state geometry of HACMEE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo0206059 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.642 |
| E(S2) SA-CASSCF / eV | 4.953 |
| E(T1) SA-CASSCF / eV | 3.282 |
| E(T2) SA-CASSCF / eV | 3.947 |
| f(S1) SA-CASSCF | 0.082614333 |
| f(S2) SA-CASSCF | 0.321594362 |
| E(S1) SC-NEVPT2 / eV | 3.385 |
| E(S2) SC-NEVPT2 / eV | 3.973 |
| E(T1) SC-NEVPT2 / eV | 2.595 |
| E(T2) SC-NEVPT2 / eV | 3.519 |
| f(S1) SC-NEVPT2 | 0.060239071 |
| f(S2) SC-NEVPT2 | 0.257942261 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HACMEE |
| SMILES | C1CCCCOc2cc3ccc4cc(OCCCC1)cc1ccc(c2)c3c41 |
| InChI | InChI=1S/C25H26O2/c1-2-4-6-12-26-22-14-18-8-10-20-16-23(27-13-7-5-3-1)17-21-11-9-19(15-22)24(18)25(20)21/h8-11,14-17H,1-7,12-13H2 |
| Molecular Formula | C25 H26 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HACMEE&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* |