Published April 29, 2026
| Version v1.0
Dataset
Open
ZAPTUH
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZAPTUH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536812015309 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.991 |
| E(S2) SA-CASSCF / eV | 5.865 |
| E(T1) SA-CASSCF / eV | 3.525 |
| E(T2) SA-CASSCF / eV | 3.596 |
| f(S1) SA-CASSCF | 0.008455042 |
| f(S2) SA-CASSCF | 0.081008736 |
| E(S1) SC-NEVPT2 / eV | 3.078 |
| E(S2) SC-NEVPT2 / eV | 3.988 |
| E(T1) SC-NEVPT2 / eV | 3.026 |
| E(T2) SC-NEVPT2 / eV | 3.26 |
| f(S1) SC-NEVPT2 | 0.005213333 |
| f(S2) SC-NEVPT2 | 0.055088934 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZAPTUH |
| SMILES | CCCCSC1=C(SCCCC)SC(S1)=C1SC2=CNC(=C2S1)C(=O)OCC |
| InChI | InChI=1S/C19H25NO2S6/c1-4-7-9-23-16-17(24-10-8-5-2)28-19(27-16)18-25-12-11-20-13(14(12)26-18)15(21)22-6-3/h11,20H,4-10H2,1-3H3 |
| Molecular Formula | C19 H25 N1 O2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZAPTUH&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* |