Published April 29, 2026
| Version v1.0
Dataset
Open
EHELIO
Description
Excited state energies, ORCA output file and optimised ground state geometry of EHELIO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(56.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201505182 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.948 |
| E(S2) SA-CASSCF / eV | 3.871 |
| E(T1) SA-CASSCF / eV | 2.735 |
| E(T2) SA-CASSCF / eV | 3.233 |
| f(S1) SA-CASSCF | 0.000165178 |
| f(S2) SA-CASSCF | 0.000376099 |
| E(S1) SC-NEVPT2 / eV | 2.073 |
| E(S2) SC-NEVPT2 / eV | 2.793 |
| E(T1) SC-NEVPT2 / eV | 1.911 |
| E(T2) SC-NEVPT2 / eV | 2.328 |
| f(S1) SC-NEVPT2 | 0.000116156 |
| f(S2) SC-NEVPT2 | 0.00027141 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EHELIO |
| SMILES | Cc1cccc(C)c1N+ 1=C(C=C(C(C)(C)C)B- 21SS2)C(C)(C)C |
| InChI | InChI=1S/C19H28BNS2/c1-13-10-9-11-14(2)17(13)21-16(19(6,7)8)12-15(18(3,4)5)20(21)22-23-20/h9-12H,1-8H3 |
| Molecular Formula | C19 H28 B1 N1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EHELIO&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* |