Published April 29, 2026
| Version v1.0
Dataset
Open
HEPJAO01
Description
Excited state energies, ORCA output file and optimised ground state geometry of HEPJAO01. Full dataset available here: BenchmarkSet1500.csv.
Files
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(61.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cm102165r (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.45 |
| E(S2) SA-CASSCF / eV | 4.69 |
| E(T1) SA-CASSCF / eV | 2.198 |
| E(T2) SA-CASSCF / eV | 3.657 |
| f(S1) SA-CASSCF | 1.134739493 |
| f(S2) SA-CASSCF | 0.482333463 |
| E(S1) SC-NEVPT2 / eV | 3.127 |
| E(S2) SC-NEVPT2 / eV | 4.039 |
| E(T1) SC-NEVPT2 / eV | 2.082 |
| E(T2) SC-NEVPT2 / eV | 3.631 |
| f(S1) SC-NEVPT2 | 0.797407308 |
| f(S2) SC-NEVPT2 | 0.4153613 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HEPJAO01 |
| SMILES | CCN(CC)c1ccc(C=CC2=CC(CC(C)(C)C2)=C(C#N)C#N)cc1 |
| InChI | InChI=1S/C23H27N3/c1-5-26(6-2)22-11-9-18(10-12-22)7-8-19-13-20(21(16-24)17-25)15-23(3,4)14-19/h7-13H,5-6,14-15H2,1-4H3 |
| Molecular Formula | C23 H27 N3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HEPJAO01&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* |