Published April 29, 2026
| Version v1.0
Dataset
Open
HOLLOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of HOLLOK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(100.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536809006163 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.452 |
| E(S2) SA-CASSCF / eV | 4.475 |
| E(T1) SA-CASSCF / eV | 2.329 |
| E(T2) SA-CASSCF / eV | 2.564 |
| f(S1) SA-CASSCF | 0.000457252 |
| f(S2) SA-CASSCF | 0.311511411 |
| E(S1) SC-NEVPT2 / eV | 2.809 |
| E(S2) SC-NEVPT2 / eV | 3.546 |
| E(T1) SC-NEVPT2 / eV | 2.702 |
| E(T2) SC-NEVPT2 / eV | 2.98 |
| f(S1) SC-NEVPT2 | 0.000523945 |
| f(S2) SC-NEVPT2 | 0.246866642 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HOLLOK |
| SMILES | CCCCCCCCCCCSC(=S)C1=C(CC(C)(C)CC1=O)Nc1ccc(Cl)cc1 |
| InChI | InChI=1S/C26H38ClNOS2/c1-4-5-6-7-8-9-10-11-12-17-31-25(30)24-22(18-26(2,3)19-23(24)29)28-21-15-13-20(27)14-16-21/h13-16,28H,4-12,17-19H2,1-3H3 |
| Molecular Formula | C26 H38 Cl1 N1 O1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HOLLOK&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* |