Published April 29, 2026
| Version v1.0
Dataset
Open
COZTOC
Description
Excited state energies, ORCA output file and optimised ground state geometry of COZTOC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(38.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s10870-014-0552-0 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.237 |
| E(S2) SA-CASSCF / eV | 6.064 |
| E(T1) SA-CASSCF / eV | 3.41 |
| E(T2) SA-CASSCF / eV | 3.802 |
| f(S1) SA-CASSCF | 0.253113147 |
| f(S2) SA-CASSCF | 0.947247221 |
| E(S1) SC-NEVPT2 / eV | 4.155 |
| E(S2) SC-NEVPT2 / eV | 4.583 |
| E(T1) SC-NEVPT2 / eV | 3.086 |
| E(T2) SC-NEVPT2 / eV | 4.007 |
| f(S1) SC-NEVPT2 | 0.221515967 |
| f(S2) SC-NEVPT2 | 0.649073313 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | COZTOC |
| SMILES | O=C(C=Cc1ccc(cc1)N1CCCCC1)C1=CSC=C1 |
| InChI | InChI=1S/C18H19NOS/c20-18(16-10-13-21-14-16)9-6-15-4-7-17(8-5-15)19-11-2-1-3-12-19/h4-10,13-14H,1-3,11-12H2 |
| Molecular Formula | C18 H19 N1 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=COZTOC&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* |