Published April 29, 2026
| Version v1.0
Dataset
Open
TOCNIK
Description
Excited state energies, ORCA output file and optimised ground state geometry of TOCNIK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(149.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3AN02011H (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.619 |
| E(S2) SA-CASSCF / eV | 6.507 |
| E(T1) SA-CASSCF / eV | 3.793 |
| E(T2) SA-CASSCF / eV | 4.607 |
| f(S1) SA-CASSCF | 1.236450964 |
| f(S2) SA-CASSCF | 0.094197266 |
| E(S1) SC-NEVPT2 / eV | 3.783 |
| E(S2) SC-NEVPT2 / eV | 4.1 |
| E(T1) SC-NEVPT2 / eV | 3.045 |
| E(T2) SC-NEVPT2 / eV | 3.88 |
| f(S1) SC-NEVPT2 | 0.832428411 |
| f(S2) SC-NEVPT2 | 0.059346315 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TOCNIK |
| SMILES | CCN(CC)c1ccc2c(Oc3cc(ccc3C32N(N=Cc2ccc(OC)cc2)C(=O)c2ccccc32)N(CC)CC)c1 |
| InChI | InChI=1S/C36H38N4O3/c1-6-38(7-2)26-16-20-31-33(22-26)43-34-23-27(39(8-3)9-4)17-21-32(34)36(31)30-13-11-10-12-29(30)35(41)40(36)37-24-25-14-18-28(42-5)19-15-25/h10-24H,6-9H2,1-5H3 |
| Molecular Formula | C36 H38 N4 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TOCNIK&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* |