Published April 29, 2026
| Version v1.0
Dataset
Open
CARYOL
Description
Excited state energies, ORCA output file and optimised ground state geometry of CARYOL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(37.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201200111 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.025 |
| E(S2) SA-CASSCF / eV | 4.543 |
| E(T1) SA-CASSCF / eV | 2.03 |
| E(T2) SA-CASSCF / eV | 3.675 |
| f(S1) SA-CASSCF | 1.102723621 |
| f(S2) SA-CASSCF | 0.060597933 |
| E(S1) SC-NEVPT2 / eV | 2.339 |
| E(S2) SC-NEVPT2 / eV | 4.109 |
| E(T1) SC-NEVPT2 / eV | 1.894 |
| E(T2) SC-NEVPT2 / eV | 3.314 |
| f(S1) SC-NEVPT2 | 0.640756955 |
| f(S2) SC-NEVPT2 | 0.054808089 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CARYOL |
| SMILES | CCN(CC)c1ccc(cc1)C(C#N)=C(C=C(C#N)C#N)C#N |
| InChI | InChI=1S/C18H15N5/c1-3-23(4-2)17-7-5-15(6-8-17)18(13-22)16(12-21)9-14(10-19)11-20/h5-9H,3-4H2,1-2H3 |
| Molecular Formula | C18 H15 N5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CARYOL&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* |