Published April 29, 2026
| Version v1.0
Dataset
Open
SILLOQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of SILLOQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/om400323p (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.596 |
| E(S2) SA-CASSCF / eV | 4.841 |
| E(T1) SA-CASSCF / eV | 3.204 |
| E(T2) SA-CASSCF / eV | 3.728 |
| f(S1) SA-CASSCF | 0.004965129 |
| f(S2) SA-CASSCF | 0.003004461 |
| E(S1) SC-NEVPT2 / eV | 3.727 |
| E(S2) SC-NEVPT2 / eV | 3.824 |
| E(T1) SC-NEVPT2 / eV | 3.158 |
| E(T2) SC-NEVPT2 / eV | 3.308 |
| f(S1) SC-NEVPT2 | 0.0040268 |
| f(S2) SC-NEVPT2 | 0.002373126 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SILLOQ |
| SMILES | CCNC(NC(C)(C)C)=NN=C1c2ccccc2c2ccccc12 |
| InChI | InChI=1S/C20H24N4/c1-5-21-19(22-20(2,3)4)24-23-18-16-12-8-6-10-14(16)15-11-7-9-13-17(15)18/h6-13H,5H2,1-4H3,(H2,21,22,24) |
| Molecular Formula | C20 H24 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SILLOQ&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* |