Published April 29, 2026
| Version v1.0
Dataset
Open
DOKRAY
Description
Excited state energies, ORCA output file and optimised ground state geometry of DOKRAY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(86.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201403758 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.62 |
| E(S2) SA-CASSCF / eV | 5.353 |
| E(T1) SA-CASSCF / eV | 3.197 |
| E(T2) SA-CASSCF / eV | 3.427 |
| f(S1) SA-CASSCF | 3.619418493 |
| f(S2) SA-CASSCF | 0.001196351 |
| E(S1) SC-NEVPT2 / eV | 3.247 |
| E(S2) SC-NEVPT2 / eV | 4.093 |
| E(T1) SC-NEVPT2 / eV | 2.797 |
| E(T2) SC-NEVPT2 / eV | 3.146 |
| f(S1) SC-NEVPT2 | 2.543975018 |
| f(S2) SC-NEVPT2 | 0.000914652 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DOKRAY |
| SMILES | N#Cc1ccc(C=Cc2ccc(cc2)C#Cc2ccc3ccc4ccc5ccccc5c4c3c2)cc1 |
| InChI | InChI=1S/C35H21N/c36-24-29-15-12-27(13-16-29)10-7-25-5-8-26(9-6-25)11-14-28-17-18-31-20-22-32-21-19-30-3-1-2-4-33(30)35(32)34(31)23-28/h1-10,12-13,15-23H |
| Molecular Formula | C35 H21 N1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DOKRAY&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* |